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

C24H35N3O4 — CID 169214641

IUPACethyl (3S)-1-[5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ynyl]-3-pyridinyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(c2cncc(C#CCCCCNC(=O)OC(C)(C)C)c2)C1
InChIInChI=1S/C24H35N3O4/c1-5-30-22(28)20-12-10-14-27(18-20)21-15-19(16-25-17-21)11-8-6-7-9-13-26-23(29)31-24(2,3)4/h15-17,20H,5-7,9-10,12-14,18H2,1-4H3,(H,26,29)/t20-/m0/s1
InChIKeyXMUWSYSKRQPLGD-FQEVSTJZSA-N
MW429.56 g/mol
LogP3.91
Rot. Bonds7

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

ethyl (3S)-1-[5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ynyl]-3-pyridinyl]piperidine-3-carboxylate (PubChem CID 169214641) has the molecular formula C24H35N3O4 and a molecular weight of 429.56 g/mol. Its IUPAC name is ethyl (3S)-1-[5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ynyl]-3-pyridinyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ynyl]-3-pyridinyl]piperidine-3-carboxylate
PubChem CID169214641
Molecular FormulaC24H35N3O4
Molecular Weight429.56 g/mol
Exact Mass429.26
IUPAC Nameethyl (3S)-1-[5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ynyl]-3-pyridinyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(c2cncc(C#CCCCCNC(=O)OC(C)(C)C)c2)C1
InChIInChI=1S/C24H35N3O4/c1-5-30-22(28)20-12-10-14-27(18-20)21-15-19(16-25-17-21)11-8-6-7-9-13-26-23(29)31-24(2,3)4/h15-17,20H,5-7,9-10,12-14,18H2,1-4H3,(H,26,29)/t20-/m0/s1
InChIKeyXMUWSYSKRQPLGD-FQEVSTJZSA-N
XLogP3.91
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

(3S)-1-[5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ynyl]-3-pyridinyl]piperidine-3-carboxylic acid
CID 170166984
ethyl (3S)-1-(5-ethyl-3-pyridinyl)piperidine-3-carboxylate
CID 169213809
ethyl 1-(6-amino-5-methyl-3-pyridinyl)piperidine-3-carboxylate
CID 83970370
ethyl 1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxylate
CID 91654996
tert-butyl N-[1-(5-cyano-3-pyridinyl)piperidin-4-yl]carbamate
CID 66756810
ethyl 1-(2-methyl-4-pyridinyl)piperidine-3-carboxylate
CID 113482815
tert-butyl N-(7-phenylhept-6-ynyl)carbamate
CID 12035507
ethyl 1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidine-4-carboxylate
CID 121443369
ethyl 1-(3-acetyl-5-chlorophenyl)piperidine-3-carboxylate
CID 110453041
ethyl (3R)-1-[6-(2-methylimidazol-1-yl)pyrazin-2-yl]piperidine-3-carboxylate
CID 99636618
ethyl 1-(4-acetylphenyl)piperidine-3-carboxylate
CID 43176930
ethyl 1-(4-methoxyphenyl)piperidine-3-carboxylate
CID 82537675

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ynyl]-3-pyridinyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ynyl]-3-pyridinyl]piperidine-3-carboxylate (CID 169214641) is ethyl (3S)-1-[5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ynyl]-3-pyridinyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ynyl]-3-pyridinyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ynyl]-3-pyridinyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(c2cncc(C#CCCCCNC(=O)OC(C)(C)C)c2)C1.
What is the InChIKey of ethyl (3S)-1-[5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ynyl]-3-pyridinyl]piperidine-3-carboxylate?
The InChIKey is XMUWSYSKRQPLGD-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H35N3O4/c1-5-30-22(28)20-12-10-14-27(18-20)21-15-19(16-25-17-21)11-8-6-7-9-13-26-23(29)31-24(2,3)4/h15-17,20H,5-7,9-10,12-14,18H2,1-4H3,(H,26,29)/t20-/m0/s1.
What are the key properties of ethyl (3S)-1-[5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ynyl]-3-pyridinyl]piperidine-3-carboxylate?
ethyl (3S)-1-[5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ynyl]-3-pyridinyl]piperidine-3-carboxylate has a molecular weight of 429.56 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ynyl]-3-pyridinyl]piperidine-3-carboxylate is sourced from PubChem (CID 169214641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).