(1R,2S,5R)-5-methyl-N-[(3S)-2-oxooxepan-3-yl]-2-propan-2-ylcyclohexane-1-carboxamide

C17H29NO3 — CID 91031679

IUPAC(1R,2S,5R)-5-methyl-N-[(3S)-2-oxooxepan-3-yl]-2-propan-2-ylcyclohexane-1-carboxamide
SMILESCC(C)C1CC[C@@H](C)C[C@H]1C(=O)N[C@H]1CCCCOC1=O
InChIInChI=1S/C17H29NO3/c1-11(2)13-8-7-12(3)10-14(13)16(19)18-15-6-4-5-9-21-17(15)20/h11-15H,4-10H2,1-3H3,(H,18,19)/t12-,13?,14-,15+/m1/s1
InChIKeyBPHOIQFTXLSPEB-FFHGMXDLSA-N
MW295.42 g/mol
LogP2.91
Rot. Bonds3

About (1R,2S,5R)-5-methyl-N-[(3S)-2-oxooxepan-3-yl]-2-propan-2-ylcyclohexane-1-carboxamide

(1R,2S,5R)-5-methyl-N-[(3S)-2-oxooxepan-3-yl]-2-propan-2-ylcyclohexane-1-carboxamide (PubChem CID 91031679) has the molecular formula C17H29NO3 and a molecular weight of 295.42 g/mol. Its IUPAC name is (1R,2S,5R)-5-methyl-N-[(3S)-2-oxooxepan-3-yl]-2-propan-2-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1R,2S,5R)-5-methyl-N-[(3S)-2-oxooxepan-3-yl]-2-propan-2-ylcyclohexane-1-carboxamide
PubChem CID91031679
Molecular FormulaC17H29NO3
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC Name(1R,2S,5R)-5-methyl-N-[(3S)-2-oxooxepan-3-yl]-2-propan-2-ylcyclohexane-1-carboxamide
SMILESCC(C)C1CC[C@@H](C)C[C@H]1C(=O)N[C@H]1CCCCOC1=O
InChIInChI=1S/C17H29NO3/c1-11(2)13-8-7-12(3)10-14(13)16(19)18-15-6-4-5-9-21-17(15)20/h11-15H,4-10H2,1-3H3,(H,18,19)/t12-,13?,14-,15+/m1/s1
InChIKeyBPHOIQFTXLSPEB-FFHGMXDLSA-N
XLogP2.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R)-5-methyl-N-[(3S)-2-oxooxepan-3-yl]-2-propan-2-ylcyclohexane-1-carboxamide?
The IUPAC name of (1R,2S,5R)-5-methyl-N-[(3S)-2-oxooxepan-3-yl]-2-propan-2-ylcyclohexane-1-carboxamide (CID 91031679) is (1R,2S,5R)-5-methyl-N-[(3S)-2-oxooxepan-3-yl]-2-propan-2-ylcyclohexane-1-carboxamide.
What is the SMILES notation for (1R,2S,5R)-5-methyl-N-[(3S)-2-oxooxepan-3-yl]-2-propan-2-ylcyclohexane-1-carboxamide?
The canonical SMILES for (1R,2S,5R)-5-methyl-N-[(3S)-2-oxooxepan-3-yl]-2-propan-2-ylcyclohexane-1-carboxamide is CC(C)C1CC[C@@H](C)C[C@H]1C(=O)N[C@H]1CCCCOC1=O.
What is the InChIKey of (1R,2S,5R)-5-methyl-N-[(3S)-2-oxooxepan-3-yl]-2-propan-2-ylcyclohexane-1-carboxamide?
The InChIKey is BPHOIQFTXLSPEB-FFHGMXDLSA-N. The full InChI is InChI=1S/C17H29NO3/c1-11(2)13-8-7-12(3)10-14(13)16(19)18-15-6-4-5-9-21-17(15)20/h11-15H,4-10H2,1-3H3,(H,18,19)/t12-,13?,14-,15+/m1/s1.
What are the key properties of (1R,2S,5R)-5-methyl-N-[(3S)-2-oxooxepan-3-yl]-2-propan-2-ylcyclohexane-1-carboxamide?
(1R,2S,5R)-5-methyl-N-[(3S)-2-oxooxepan-3-yl]-2-propan-2-ylcyclohexane-1-carboxamide has a molecular weight of 295.42 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R)-5-methyl-N-[(3S)-2-oxooxepan-3-yl]-2-propan-2-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 91031679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).