cis-(1R,3S)-3-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]cyclopentane-1-carboxylic acid

C14H24N2O4 — CID 106320170

IUPACcis-(1R,3S)-3-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](NC(=O)N2CCCCCC2CO)C1
InChIInChI=1S/C14H24N2O4/c17-9-12-4-2-1-3-7-16(12)14(20)15-11-6-5-10(8-11)13(18)19/h10-12,17H,1-9H2,(H,15,20)(H,18,19)/t10-,11+,12?/m1/s1
InChIKeyJSABOJTXIYWUBY-UBNQGINQSA-N
MW284.36 g/mol
LogP1.19
Rot. Bonds3

About cis-(1R,3S)-3-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]cyclopentane-1-carboxylic acid

cis-(1R,3S)-3-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 106320170) has the molecular formula C14H24N2O4 and a molecular weight of 284.36 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]cyclopentane-1-carboxylic acid
PubChem CID106320170
Molecular FormulaC14H24N2O4
Molecular Weight284.36 g/mol
Exact Mass284.17
IUPAC Namecis-(1R,3S)-3-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](NC(=O)N2CCCCCC2CO)C1
InChIInChI=1S/C14H24N2O4/c17-9-12-4-2-1-3-7-16(12)14(20)15-11-6-5-10(8-11)13(18)19/h10-12,17H,1-9H2,(H,15,20)(H,18,19)/t10-,11+,12?/m1/s1
InChIKeyJSABOJTXIYWUBY-UBNQGINQSA-N
XLogP1.19
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-cyclooctyl-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111427691
4-[2-(hydroxymethyl)azepane-1-carbonyl]cyclohexane-1-carboxylic acid
CID 116635794
2-[[[2-(hydroxymethyl)azepane-1-carbonyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 116635555
cis-(1R,3S)-3-(azocane-1-carbonylamino)cyclopentane-1-carboxylic acid
CID 106324241
2-(aminomethyl)-N-cyclopropylpiperidine-1-carboxamide
CID 62699493
3-[(2-methoxycarbonylpiperidine-1-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 115535092
3-[[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 63043931
N-cyclohexyl-2-ethylazepane-1-carboxamide
CID 113240213
N-cyclopentyl-2-(2-hydroxyethyl)piperidine-1-carboxamide
CID 78942638
N-cyclohexyl-2-ethylpiperidine-1-carboxamide
CID 2930684
(2R)-N-cyclohexyl-2-ethylpiperidine-1-carboxamide
CID 896060
2-[2-(hydroxymethyl)azepane-1-carbonyl]cyclohexane-1-carboxylic acid
CID 116634329

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]cyclopentane-1-carboxylic acid (CID 106320170) is cis-(1R,3S)-3-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]cyclopentane-1-carboxylic acid is O=C(O)[C@@H]1CC[C@H](NC(=O)N2CCCCCC2CO)C1.
What is the InChIKey of cis-(1R,3S)-3-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is JSABOJTXIYWUBY-UBNQGINQSA-N. The full InChI is InChI=1S/C14H24N2O4/c17-9-12-4-2-1-3-7-16(12)14(20)15-11-6-5-10(8-11)13(18)19/h10-12,17H,1-9H2,(H,15,20)(H,18,19)/t10-,11+,12?/m1/s1.
What are the key properties of cis-(1R,3S)-3-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]cyclopentane-1-carboxylic acid?
cis-(1R,3S)-3-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 284.36 g/mol, XLogP of 1.19, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 106320170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).