(3R)-N-[2-[(S)-tert-butylsulfinyl]ethyl]-1-(cyclopropanecarbonyl)piperidine-3-carboxamide

C16H28N2O3S — CID 95623392

IUPAC(3R)-N-[2-[(S)-tert-butylsulfinyl]ethyl]-1-(cyclopropanecarbonyl)piperidine-3-carboxamide
SMILESCC(C)(C)[S@@](=O)CCNC(=O)[C@@H]1CCCN(C(=O)C2CC2)C1
InChIInChI=1S/C16H28N2O3S/c1-16(2,3)22(21)10-8-17-14(19)13-5-4-9-18(11-13)15(20)12-6-7-12/h12-13H,4-11H2,1-3H3,(H,17,19)/t13-,22+/m1/s1
InChIKeyPDJRJRMQLMQAMQ-DMZKTXOQSA-N
MW328.48 g/mol
LogP1.30
Rot. Bonds5

About (3R)-N-[2-[(S)-tert-butylsulfinyl]ethyl]-1-(cyclopropanecarbonyl)piperidine-3-carboxamide

(3R)-N-[2-[(S)-tert-butylsulfinyl]ethyl]-1-(cyclopropanecarbonyl)piperidine-3-carboxamide (PubChem CID 95623392) has the molecular formula C16H28N2O3S and a molecular weight of 328.48 g/mol. Its IUPAC name is (3R)-N-[2-[(S)-tert-butylsulfinyl]ethyl]-1-(cyclopropanecarbonyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[2-[(S)-tert-butylsulfinyl]ethyl]-1-(cyclopropanecarbonyl)piperidine-3-carboxamide
PubChem CID95623392
Molecular FormulaC16H28N2O3S
Molecular Weight328.48 g/mol
Exact Mass328.18
IUPAC Name(3R)-N-[2-[(S)-tert-butylsulfinyl]ethyl]-1-(cyclopropanecarbonyl)piperidine-3-carboxamide
SMILESCC(C)(C)[S@@](=O)CCNC(=O)[C@@H]1CCCN(C(=O)C2CC2)C1
InChIInChI=1S/C16H28N2O3S/c1-16(2,3)22(21)10-8-17-14(19)13-5-4-9-18(11-13)15(20)12-6-7-12/h12-13H,4-11H2,1-3H3,(H,17,19)/t13-,22+/m1/s1
InChIKeyPDJRJRMQLMQAMQ-DMZKTXOQSA-N
XLogP1.30
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[1-(cyclopropanecarbonyl)piperidine-3-carbonyl]amino]propanoic acid
CID 43354917
(2S)-4-[[1-(cyclopropanecarbonyl)piperidine-3-carbonyl]amino]-2-hydroxybutanoic acid
CID 107833948
4-[[1-(cyclopropanecarbonyl)piperidine-3-carbonyl]amino]-2-hydroxybutanoic acid
CID 107831751
2-[[1-(cyclopropanecarbonyl)piperidine-3-carbonyl]amino]acetic acid
CID 43170581
1-(cyclopropanecarbonyl)-N-(5-hydroxy-4-methylpentyl)piperidine-3-carboxamide
CID 103862358
1-(cyclopropanecarbonyl)-N-(1-hydroxy-2-methylpropan-2-yl)piperidine-3-carboxamide
CID 43500690
N-(2-amino-2-ethylbutyl)-1-(cyclopropanecarbonyl)piperidine-3-carboxamide
CID 119643117
1-(cyclopropanecarbonyl)-N-[2-(ethylamino)-2-oxoethyl]piperidine-3-carboxamide
CID 47030909
N-(2-tert-butylsulfinylethyl)-3-(hydroxymethyl)piperidine-1-carboxamide
CID 111432818
1-(2,2-dimethylpropanoyl)-N-propylpiperidine-3-carboxamide
CID 47986666
1-(cyclopropanecarbonyl)-N-(2-methyl-3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide
CID 128945509
1-(3-aminocyclopentanecarbonyl)-N-propylpiperidine-3-carboxamide;hydrochloride
CID 119763367

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-[(S)-tert-butylsulfinyl]ethyl]-1-(cyclopropanecarbonyl)piperidine-3-carboxamide?
The IUPAC name of (3R)-N-[2-[(S)-tert-butylsulfinyl]ethyl]-1-(cyclopropanecarbonyl)piperidine-3-carboxamide (CID 95623392) is (3R)-N-[2-[(S)-tert-butylsulfinyl]ethyl]-1-(cyclopropanecarbonyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[2-[(S)-tert-butylsulfinyl]ethyl]-1-(cyclopropanecarbonyl)piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[2-[(S)-tert-butylsulfinyl]ethyl]-1-(cyclopropanecarbonyl)piperidine-3-carboxamide is CC(C)(C)[S@@](=O)CCNC(=O)[C@@H]1CCCN(C(=O)C2CC2)C1.
What is the InChIKey of (3R)-N-[2-[(S)-tert-butylsulfinyl]ethyl]-1-(cyclopropanecarbonyl)piperidine-3-carboxamide?
The InChIKey is PDJRJRMQLMQAMQ-DMZKTXOQSA-N. The full InChI is InChI=1S/C16H28N2O3S/c1-16(2,3)22(21)10-8-17-14(19)13-5-4-9-18(11-13)15(20)12-6-7-12/h12-13H,4-11H2,1-3H3,(H,17,19)/t13-,22+/m1/s1.
What are the key properties of (3R)-N-[2-[(S)-tert-butylsulfinyl]ethyl]-1-(cyclopropanecarbonyl)piperidine-3-carboxamide?
(3R)-N-[2-[(S)-tert-butylsulfinyl]ethyl]-1-(cyclopropanecarbonyl)piperidine-3-carboxamide has a molecular weight of 328.48 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[2-[(S)-tert-butylsulfinyl]ethyl]-1-(cyclopropanecarbonyl)piperidine-3-carboxamide is sourced from PubChem (CID 95623392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).