(3R,6S)-1-[3-[(4-tert-butylbenzoyl)amino]propanoyl]-6-methylpiperidine-3-carboxamide

C21H31N3O3 — CID 51957513

IUPAC(3R,6S)-1-[3-[(4-tert-butylbenzoyl)amino]propanoyl]-6-methylpiperidine-3-carboxamide
SMILESC[C@H]1CC[C@@H](C(N)=O)CN1C(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H31N3O3/c1-14-5-6-16(19(22)26)13-24(14)18(25)11-12-23-20(27)15-7-9-17(10-8-15)21(2,3)4/h7-10,14,16H,5-6,11-13H2,1-4H3,(H2,22,26)(H,23,27)/t14-,16+/m0/s1
InChIKeyLFRJIDRXGURCIZ-GOEBONIOSA-N
MW373.50 g/mol
LogP2.22
Rot. Bonds5

About (3R,6S)-1-[3-[(4-tert-butylbenzoyl)amino]propanoyl]-6-methylpiperidine-3-carboxamide

(3R,6S)-1-[3-[(4-tert-butylbenzoyl)amino]propanoyl]-6-methylpiperidine-3-carboxamide (PubChem CID 51957513) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is (3R,6S)-1-[3-[(4-tert-butylbenzoyl)amino]propanoyl]-6-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,6S)-1-[3-[(4-tert-butylbenzoyl)amino]propanoyl]-6-methylpiperidine-3-carboxamide
PubChem CID51957513
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name(3R,6S)-1-[3-[(4-tert-butylbenzoyl)amino]propanoyl]-6-methylpiperidine-3-carboxamide
SMILESC[C@H]1CC[C@@H](C(N)=O)CN1C(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H31N3O3/c1-14-5-6-16(19(22)26)13-24(14)18(25)11-12-23-20(27)15-7-9-17(10-8-15)21(2,3)4/h7-10,14,16H,5-6,11-13H2,1-4H3,(H2,22,26)(H,23,27)/t14-,16+/m0/s1
InChIKeyLFRJIDRXGURCIZ-GOEBONIOSA-N
XLogP2.22
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,6S)-1-[3-[(4-tert-butylbenzoyl)amino]propanoyl]-6-methylpiperidine-3-carboxamide?
The IUPAC name of (3R,6S)-1-[3-[(4-tert-butylbenzoyl)amino]propanoyl]-6-methylpiperidine-3-carboxamide (CID 51957513) is (3R,6S)-1-[3-[(4-tert-butylbenzoyl)amino]propanoyl]-6-methylpiperidine-3-carboxamide.
What is the SMILES notation for (3R,6S)-1-[3-[(4-tert-butylbenzoyl)amino]propanoyl]-6-methylpiperidine-3-carboxamide?
The canonical SMILES for (3R,6S)-1-[3-[(4-tert-butylbenzoyl)amino]propanoyl]-6-methylpiperidine-3-carboxamide is C[C@H]1CC[C@@H](C(N)=O)CN1C(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (3R,6S)-1-[3-[(4-tert-butylbenzoyl)amino]propanoyl]-6-methylpiperidine-3-carboxamide?
The InChIKey is LFRJIDRXGURCIZ-GOEBONIOSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-14-5-6-16(19(22)26)13-24(14)18(25)11-12-23-20(27)15-7-9-17(10-8-15)21(2,3)4/h7-10,14,16H,5-6,11-13H2,1-4H3,(H2,22,26)(H,23,27)/t14-,16+/m0/s1.
What are the key properties of (3R,6S)-1-[3-[(4-tert-butylbenzoyl)amino]propanoyl]-6-methylpiperidine-3-carboxamide?
(3R,6S)-1-[3-[(4-tert-butylbenzoyl)amino]propanoyl]-6-methylpiperidine-3-carboxamide has a molecular weight of 373.50 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-1-[3-[(4-tert-butylbenzoyl)amino]propanoyl]-6-methylpiperidine-3-carboxamide is sourced from PubChem (CID 51957513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).