tert-butyl 4-[2-[3-(phenylmethoxycarbonylamino)piperidin-1-yl]ethyl]piperazine-1-carboxylate

C24H38N4O4 — CID 177098320

IUPACtert-butyl 4-[2-[3-(phenylmethoxycarbonylamino)piperidin-1-yl]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCN2CCCC(NC(=O)OCc3ccccc3)C2)CC1
InChIInChI=1S/C24H38N4O4/c1-24(2,3)32-23(30)28-16-14-26(15-17-28)12-13-27-11-7-10-21(18-27)25-22(29)31-19-20-8-5-4-6-9-20/h4-6,8-9,21H,7,10-19H2,1-3H3,(H,25,29)
InChIKeyUIZLPQWRBSDGJN-UHFFFAOYSA-N
MW446.59 g/mol
LogP2.93
Rot. Bonds6

About tert-butyl 4-[2-[3-(phenylmethoxycarbonylamino)piperidin-1-yl]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[3-(phenylmethoxycarbonylamino)piperidin-1-yl]ethyl]piperazine-1-carboxylate (PubChem CID 177098320) has the molecular formula C24H38N4O4 and a molecular weight of 446.59 g/mol. Its IUPAC name is tert-butyl 4-[2-[3-(phenylmethoxycarbonylamino)piperidin-1-yl]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[3-(phenylmethoxycarbonylamino)piperidin-1-yl]ethyl]piperazine-1-carboxylate
PubChem CID177098320
Molecular FormulaC24H38N4O4
Molecular Weight446.59 g/mol
Exact Mass446.29
IUPAC Nametert-butyl 4-[2-[3-(phenylmethoxycarbonylamino)piperidin-1-yl]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCN2CCCC(NC(=O)OCc3ccccc3)C2)CC1
InChIInChI=1S/C24H38N4O4/c1-24(2,3)32-23(30)28-16-14-26(15-17-28)12-13-27-11-7-10-21(18-27)25-22(29)31-19-20-8-5-4-6-9-20/h4-6,8-9,21H,7,10-19H2,1-3H3,(H,25,29)
InChIKeyUIZLPQWRBSDGJN-UHFFFAOYSA-N
XLogP2.93
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-[(3R)-piperidin-3-yl]carbamate;tert-butyl (3R)-3-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
CID 159336340
tert-butyl 5-(phenylmethoxycarbonylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 77410972
tert-butyl (4aS,6R,7aR)-6-(phenylmethoxycarbonylamino)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxylate
CID 70371401
benzyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 142005504
1-O-tert-butyl 3-O-methyl (3S,5R)-5-(phenylmethoxycarbonylamino)piperidine-1,3-dicarboxylate
CID 70274467
benzyl 4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperazine-1-carboxylate
CID 166066109
benzyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]piperazine-1-carboxylate
CID 155677833
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 14555478
benzyl 4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]piperazine-1-carboxylate
CID 165176941
tert-butyl 4-(phenylmethoxycarbonylaminomethyl)azepane-1-carboxylate
CID 137424963
tert-butyl 3-[(3R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propyl]piperidin-3-yl]azetidine-1-carboxylate
CID 134210961
benzyl N-[1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]piperidin-3-yl]carbamate
CID 118033815

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[3-(phenylmethoxycarbonylamino)piperidin-1-yl]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[3-(phenylmethoxycarbonylamino)piperidin-1-yl]ethyl]piperazine-1-carboxylate (CID 177098320) is tert-butyl 4-[2-[3-(phenylmethoxycarbonylamino)piperidin-1-yl]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[3-(phenylmethoxycarbonylamino)piperidin-1-yl]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[3-(phenylmethoxycarbonylamino)piperidin-1-yl]ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCN2CCCC(NC(=O)OCc3ccccc3)C2)CC1.
What is the InChIKey of tert-butyl 4-[2-[3-(phenylmethoxycarbonylamino)piperidin-1-yl]ethyl]piperazine-1-carboxylate?
The InChIKey is UIZLPQWRBSDGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O4/c1-24(2,3)32-23(30)28-16-14-26(15-17-28)12-13-27-11-7-10-21(18-27)25-22(29)31-19-20-8-5-4-6-9-20/h4-6,8-9,21H,7,10-19H2,1-3H3,(H,25,29).
What are the key properties of tert-butyl 4-[2-[3-(phenylmethoxycarbonylamino)piperidin-1-yl]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[3-(phenylmethoxycarbonylamino)piperidin-1-yl]ethyl]piperazine-1-carboxylate has a molecular weight of 446.59 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[3-(phenylmethoxycarbonylamino)piperidin-1-yl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 177098320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).