tert-butyl 3-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]piperidine-1-carboxylate

C19H27ClFN3O3 — CID 130299906

IUPACtert-butyl 3-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(NCC(=O)NCc2cccc(Cl)c2F)C1
InChIInChI=1S/C19H27ClFN3O3/c1-19(2,3)27-18(26)24-9-5-7-14(12-24)22-11-16(25)23-10-13-6-4-8-15(20)17(13)21/h4,6,8,14,22H,5,7,9-12H2,1-3H3,(H,23,25)
InChIKeyNCVUTWCXHDOBNQ-UHFFFAOYSA-N
MW399.89 g/mol
LogP3.08
Rot. Bonds5

About tert-butyl 3-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]piperidine-1-carboxylate

tert-butyl 3-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]piperidine-1-carboxylate (PubChem CID 130299906) has the molecular formula C19H27ClFN3O3 and a molecular weight of 399.89 g/mol. Its IUPAC name is tert-butyl 3-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]piperidine-1-carboxylate
PubChem CID130299906
Molecular FormulaC19H27ClFN3O3
Molecular Weight399.89 g/mol
Exact Mass399.17
IUPAC Nametert-butyl 3-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(NCC(=O)NCc2cccc(Cl)c2F)C1
InChIInChI=1S/C19H27ClFN3O3/c1-19(2,3)27-18(26)24-9-5-7-14(12-24)22-11-16(25)23-10-13-6-4-8-15(20)17(13)21/h4,6,8,14,22H,5,7,9-12H2,1-3H3,(H,23,25)
InChIKeyNCVUTWCXHDOBNQ-UHFFFAOYSA-N
XLogP3.08
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.89
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

(S)-2-Amino-4-(4-chloro-benzylamino)-1-(4-fluoro-piperidin-1-yl)-butan-1-one
CID 11450265
(S)-2-Amino-4-(4-chloro-benzylamino)-1-(3-fluoro-piperidin-1-yl)-butan-1-one
CID 11450266
2-[(3-chlorophenyl)methyl-methylamino]-N-(1-phenylethyl)acetamide
CID 4881897
2-[(3-chlorophenyl)methyl-methylamino]-N-(cyclohexylmethyl)propanamide
CID 4883960
2-[3-(2-chloro-4-fluorobenzyl)-2-oxotetrahydropyrimidin-1(2H)-yl]-N-(4-methylcyclohexyl)acetamide
CID 3239880
2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-cyclooctylacetamide
CID 9551256
2-(S)-Amino-4-(3-chloro-benzylamino)-1-piperidin-1-yl-butan-1-one
CID 11404106
(S)-4-(4-Chloro-benzylamino)-2-methylamino-1-piperidin-1-yl-butan-1-one
CID 11472776
N-(tert-butyl)-2-[1-(2-chloro-6-fluorobenzyl)-3-oxopiperazin-2-yl]acetamide
CID 16190035
2-[1-(2-chloro-6-fluorobenzyl)-3-oxo-2-piperazinyl]-N-ethyl-N-(2-methyl-2-propen-1-yl)acetamide
CID 16191887
2-[1-(4-chloro-3-fluorobenzyl)-3-oxo-2-piperazinyl]-N-cyclobutylacetamide
CID 24793804
(2S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-ethyl-6-oxopiperidine-2-carboxamide
CID 49865055

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]piperidine-1-carboxylate (CID 130299906) is tert-butyl 3-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(NCC(=O)NCc2cccc(Cl)c2F)C1.
What is the InChIKey of tert-butyl 3-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]piperidine-1-carboxylate?
The InChIKey is NCVUTWCXHDOBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClFN3O3/c1-19(2,3)27-18(26)24-9-5-7-14(12-24)22-11-16(25)23-10-13-6-4-8-15(20)17(13)21/h4,6,8,14,22H,5,7,9-12H2,1-3H3,(H,23,25).
What are the key properties of tert-butyl 3-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]piperidine-1-carboxylate?
tert-butyl 3-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]piperidine-1-carboxylate has a molecular weight of 399.89 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 130299906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).