ethyl 6-[(3S)-3-(cyclopropylmethylcarbamoyl)piperidin-1-yl]hexanoate

C18H32N2O3 — CID 95346670

IUPACethyl 6-[(3S)-3-(cyclopropylmethylcarbamoyl)piperidin-1-yl]hexanoate
SMILESCCOC(=O)CCCCCN1CCC[C@H](C(=O)NCC2CC2)C1
InChIInChI=1S/C18H32N2O3/c1-2-23-17(21)8-4-3-5-11-20-12-6-7-16(14-20)18(22)19-13-15-9-10-15/h15-16H,2-14H2,1H3,(H,19,22)/t16-/m0/s1
InChIKeyJOKNOAWWVNRVGT-INIZCTEOSA-N
MW324.47 g/mol
LogP2.35
Rot. Bonds10

About ethyl 6-[(3S)-3-(cyclopropylmethylcarbamoyl)piperidin-1-yl]hexanoate

ethyl 6-[(3S)-3-(cyclopropylmethylcarbamoyl)piperidin-1-yl]hexanoate (PubChem CID 95346670) has the molecular formula C18H32N2O3 and a molecular weight of 324.47 g/mol. Its IUPAC name is ethyl 6-[(3S)-3-(cyclopropylmethylcarbamoyl)piperidin-1-yl]hexanoate.

Molecular Properties

Compound Nameethyl 6-[(3S)-3-(cyclopropylmethylcarbamoyl)piperidin-1-yl]hexanoate
PubChem CID95346670
Molecular FormulaC18H32N2O3
Molecular Weight324.47 g/mol
Exact Mass324.24
IUPAC Nameethyl 6-[(3S)-3-(cyclopropylmethylcarbamoyl)piperidin-1-yl]hexanoate
SMILESCCOC(=O)CCCCCN1CCC[C@H](C(=O)NCC2CC2)C1
InChIInChI=1S/C18H32N2O3/c1-2-23-17(21)8-4-3-5-11-20-12-6-7-16(14-20)18(22)19-13-15-9-10-15/h15-16H,2-14H2,1H3,(H,19,22)/t16-/m0/s1
InChIKeyJOKNOAWWVNRVGT-INIZCTEOSA-N
XLogP2.35
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-piperidin-1-ylbutanoate
CID 14044356
(3S)-1-(2-amino-2-oxoethyl)-N-(cyclopropylmethyl)piperidine-3-carboxamide
CID 94161419
ethyl (3S)-1-hexylpiperidine-3-carboxylate
CID 81337885
ethyl 1-dodecylpiperidine-3-carboxylate;hydrochloride
CID 117069127
ethyl 5-(azetidin-1-yl)pentanoate
CID 166535323
ethyl (3S)-1-[2-(cyclopropylmethylamino)-2-oxoethyl]piperidine-3-carboxylate
CID 81339366
ethyl (3R)-1-[2-(cyclopropylmethylamino)-2-oxoethyl]piperidine-3-carboxylate
CID 81339277
N-(cyclopropylmethyl)-1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]piperidine-3-carboxamide
CID 86993577
1-butyl-N-propylpiperidine-3-carboxamide
CID 60606926
ethyl (3R)-1-[4-(dimethylamino)-4-oxobutyl]piperidine-3-carboxylate
CID 115538067
N-(2-aminoethyl)-1-(2-ethoxyethyl)piperidine-3-carboxamide
CID 63252840
ethyl 5-[3-(methylcarbamoyl)piperidin-1-yl]-4-oxopentanoate
CID 103484634

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(3S)-3-(cyclopropylmethylcarbamoyl)piperidin-1-yl]hexanoate?
The IUPAC name of ethyl 6-[(3S)-3-(cyclopropylmethylcarbamoyl)piperidin-1-yl]hexanoate (CID 95346670) is ethyl 6-[(3S)-3-(cyclopropylmethylcarbamoyl)piperidin-1-yl]hexanoate.
What is the SMILES notation for ethyl 6-[(3S)-3-(cyclopropylmethylcarbamoyl)piperidin-1-yl]hexanoate?
The canonical SMILES for ethyl 6-[(3S)-3-(cyclopropylmethylcarbamoyl)piperidin-1-yl]hexanoate is CCOC(=O)CCCCCN1CCC[C@H](C(=O)NCC2CC2)C1.
What is the InChIKey of ethyl 6-[(3S)-3-(cyclopropylmethylcarbamoyl)piperidin-1-yl]hexanoate?
The InChIKey is JOKNOAWWVNRVGT-INIZCTEOSA-N. The full InChI is InChI=1S/C18H32N2O3/c1-2-23-17(21)8-4-3-5-11-20-12-6-7-16(14-20)18(22)19-13-15-9-10-15/h15-16H,2-14H2,1H3,(H,19,22)/t16-/m0/s1.
What are the key properties of ethyl 6-[(3S)-3-(cyclopropylmethylcarbamoyl)piperidin-1-yl]hexanoate?
ethyl 6-[(3S)-3-(cyclopropylmethylcarbamoyl)piperidin-1-yl]hexanoate has a molecular weight of 324.47 g/mol, XLogP of 2.35, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(3S)-3-(cyclopropylmethylcarbamoyl)piperidin-1-yl]hexanoate is sourced from PubChem (CID 95346670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).