tert-butyl 2-[2-[[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-ethylamino]-2-oxoethyl]pyrrolidine-1-carboxylate

C33H52F2N4O5S — CID 59780693

IUPACtert-butyl 2-[2-[[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-ethylamino]-2-oxoethyl]pyrrolidine-1-carboxylate
SMILESCCN(C(=O)CC1CCCN1C(=O)OC(C)(C)C)C1CCN(CC[C@@H](c2cc(F)cc(F)c2)C2CCN(S(C)(=O)=O)CC2)CC1
InChIInChI=1S/C33H52F2N4O5S/c1-6-38(31(40)23-29-8-7-14-39(29)32(41)44-33(2,3)4)28-11-15-36(16-12-28)17-13-30(25-20-26(34)22-27(35)21-25)24-9-18-37(19-10-24)45(5,42)43/h20-22,24,28-30H,6-19,23H2,1-5H3/t29?,30-/m1/s1
InChIKeyPRJUGFVFCVKYRB-BDCODIICSA-N
MW654.87 g/mol
LogP5.21
Rot. Bonds10

About tert-butyl 2-[2-[[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-ethylamino]-2-oxoethyl]pyrrolidine-1-carboxylate

tert-butyl 2-[2-[[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-ethylamino]-2-oxoethyl]pyrrolidine-1-carboxylate (PubChem CID 59780693) has the molecular formula C33H52F2N4O5S and a molecular weight of 654.87 g/mol. Its IUPAC name is tert-butyl 2-[2-[[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-ethylamino]-2-oxoethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-[[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-ethylamino]-2-oxoethyl]pyrrolidine-1-carboxylate
PubChem CID59780693
Molecular FormulaC33H52F2N4O5S
Molecular Weight654.87 g/mol
Exact Mass654.36
IUPAC Nametert-butyl 2-[2-[[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-ethylamino]-2-oxoethyl]pyrrolidine-1-carboxylate
SMILESCCN(C(=O)CC1CCCN1C(=O)OC(C)(C)C)C1CCN(CC[C@@H](c2cc(F)cc(F)c2)C2CCN(S(C)(=O)=O)CC2)CC1
InChIInChI=1S/C33H52F2N4O5S/c1-6-38(31(40)23-29-8-7-14-39(29)32(41)44-33(2,3)4)28-11-15-36(16-12-28)17-13-30(25-20-26(34)22-27(35)21-25)24-9-18-37(19-10-24)45(5,42)43/h20-22,24,28-30H,6-19,23H2,1-5H3/t29?,30-/m1/s1
InChIKeyPRJUGFVFCVKYRB-BDCODIICSA-N
XLogP5.21
TPSA90.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.87
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[2-[[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-ethylamino]-2-oxoethyl]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-(4-((3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl)piperazin-1-yl)-2-cyclohexylethyl)-N-isopropylmethanesulfonamide
CID 10077258
N-(2-(4-((3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl)piperazin-1-yl)-4-methylpentyl)-N-isopropylmethanesulfonamide
CID 49862425
N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-2-(1-methylsulfonylpiperidin-4-yl)-N-prop-2-enylacetamide
CID 11556528
tert-butyl 4-[2-[[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-ethylamino]-2-oxoethyl]piperazine-1-carboxylate
CID 11607154
tert-butyl 4-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]piperidine-1-carboxylate
CID 11692770
N-[2-[4-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-2-cyclohexylethyl]-N-propan-2-ylmethanesulfonamide
CID 16725557
N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-pyrrolidin-2-ylacetamide
CID 59780682
tert-butyl 4-[2-[[1-[(3R)-3-(3-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-(2-methylpropyl)amino]-2-oxoethyl]piperazine-1-carboxylate
CID 59780689
tert-butyl 4-[2-[[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-ethylamino]-2-oxoethyl]piperidine-1-carboxylate
CID 59780690
N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-3-(1-methylsulfonylpiperidin-4-yl)propanamide
CID 59780695
N-[1-[(3R)-3-(3,5-difluorophenyl)-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]propyl]piperidin-4-yl]-N-ethyl-2-(1-methylsulfonylpiperidin-4-yl)acetamide
CID 59780696
tert-butyl 4-{2-[[1-((3R)-3-(3,5-difluorophenyl)-3-{1-[(trifluoromethyl)sulfonyl]piperidin-4-yl}propyl)piperidin-4-yl](ethyl)amino]-2-oxoethyl}piperidine-1-carboxylate
CID 59780699

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-ethylamino]-2-oxoethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-[[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-ethylamino]-2-oxoethyl]pyrrolidine-1-carboxylate (CID 59780693) is tert-butyl 2-[2-[[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-ethylamino]-2-oxoethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-[[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-ethylamino]-2-oxoethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-ethylamino]-2-oxoethyl]pyrrolidine-1-carboxylate is CCN(C(=O)CC1CCCN1C(=O)OC(C)(C)C)C1CCN(CC[C@@H](c2cc(F)cc(F)c2)C2CCN(S(C)(=O)=O)CC2)CC1.
What is the InChIKey of tert-butyl 2-[2-[[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-ethylamino]-2-oxoethyl]pyrrolidine-1-carboxylate?
The InChIKey is PRJUGFVFCVKYRB-BDCODIICSA-N. The full InChI is InChI=1S/C33H52F2N4O5S/c1-6-38(31(40)23-29-8-7-14-39(29)32(41)44-33(2,3)4)28-11-15-36(16-12-28)17-13-30(25-20-26(34)22-27(35)21-25)24-9-18-37(19-10-24)45(5,42)43/h20-22,24,28-30H,6-19,23H2,1-5H3/t29?,30-/m1/s1.
What are the key properties of tert-butyl 2-[2-[[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-ethylamino]-2-oxoethyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[2-[[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-ethylamino]-2-oxoethyl]pyrrolidine-1-carboxylate has a molecular weight of 654.87 g/mol, XLogP of 5.21, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-ethylamino]-2-oxoethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59780693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).