(3S)-1-[5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ynyl]-3-pyridinyl]piperidine-3-carboxylic acid

C22H31N3O4 — CID 170166984

IUPAC(3S)-1-[5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ynyl]-3-pyridinyl]piperidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCCCC#Cc1cncc(N2CCC[C@H](C(=O)O)C2)c1
InChIInChI=1S/C22H31N3O4/c1-22(2,3)29-21(28)24-11-7-5-4-6-9-17-13-19(15-23-14-17)25-12-8-10-18(16-25)20(26)27/h13-15,18H,4-5,7-8,10-12,16H2,1-3H3,(H,24,28)(H,26,27)/t18-/m0/s1
InChIKeyNQRJNWCSZAPTKI-SFHVURJKSA-N
MW401.51 g/mol
LogP3.43
Rot. Bonds6

About (3S)-1-[5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ynyl]-3-pyridinyl]piperidine-3-carboxylic acid

(3S)-1-[5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ynyl]-3-pyridinyl]piperidine-3-carboxylic acid (PubChem CID 170166984) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is (3S)-1-[5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ynyl]-3-pyridinyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ynyl]-3-pyridinyl]piperidine-3-carboxylic acid
PubChem CID170166984
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Name(3S)-1-[5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ynyl]-3-pyridinyl]piperidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCCCC#Cc1cncc(N2CCC[C@H](C(=O)O)C2)c1
InChIInChI=1S/C22H31N3O4/c1-22(2,3)29-21(28)24-11-7-5-4-6-9-17-13-19(15-23-14-17)25-12-8-10-18(16-25)20(26)27/h13-15,18H,4-5,7-8,10-12,16H2,1-3H3,(H,24,28)(H,26,27)/t18-/m0/s1
InChIKeyNQRJNWCSZAPTKI-SFHVURJKSA-N
XLogP3.43
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3S)-1-[5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ynyl]-3-pyridinyl]piperidine-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl (3S)-1-[5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ynyl]-3-pyridinyl]piperidine-3-carboxylate
CID 169214641
tert-butyl N-(7-phenylhept-6-ynyl)carbamate
CID 12035507
tert-butyl N-[1-(5-cyano-3-pyridinyl)piperidin-4-yl]carbamate
CID 66756810
2-[5-[[(3S)-1-[5-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-pyridinyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetic acid
CID 170164598
tert-butyl N-[2-[[1-(3-methyl-5-nitroimidazol-4-yl)piperidine-3-carbonyl]amino]ethyl]carbamate
CID 48934210
(3R)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]piperidine-3-carboxylic acid
CID 139554798
tert-butyl N-[(1-pyridin-4-ylpiperidin-3-yl)methyl]carbamate
CID 66805430
tert-butyl 4-(5-ethynyl-3-pyridinyl)-1,4-diazepane-1-carboxylate
CID 22478542
methyl 3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ynyl]benzoate
CID 171843917
(3S)-1-(6-methoxypyridazin-4-yl)piperidine-3-carboxylic acid
CID 126422446
(3R)-1-pyridin-3-ylpiperidine-3-carboxylic acid
CID 86332569
tert-butyl N-[5-[6-(azepan-1-yl)-3-pyridinyl]-5-oxopentyl]carbamate
CID 102541843

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ynyl]-3-pyridinyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ynyl]-3-pyridinyl]piperidine-3-carboxylic acid (CID 170166984) is (3S)-1-[5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ynyl]-3-pyridinyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ynyl]-3-pyridinyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ynyl]-3-pyridinyl]piperidine-3-carboxylic acid is CC(C)(C)OC(=O)NCCCCC#Cc1cncc(N2CCC[C@H](C(=O)O)C2)c1.
What is the InChIKey of (3S)-1-[5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ynyl]-3-pyridinyl]piperidine-3-carboxylic acid?
The InChIKey is NQRJNWCSZAPTKI-SFHVURJKSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-22(2,3)29-21(28)24-11-7-5-4-6-9-17-13-19(15-23-14-17)25-12-8-10-18(16-25)20(26)27/h13-15,18H,4-5,7-8,10-12,16H2,1-3H3,(H,24,28)(H,26,27)/t18-/m0/s1.
What are the key properties of (3S)-1-[5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ynyl]-3-pyridinyl]piperidine-3-carboxylic acid?
(3S)-1-[5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ynyl]-3-pyridinyl]piperidine-3-carboxylic acid has a molecular weight of 401.51 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ynyl]-3-pyridinyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 170166984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).