cis-(1S,2R)-2-[[(2S)-heptan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid

C15H27NO3 — CID 40579347

IUPACcis-(1S,2R)-2-[[(2S)-heptan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCCCCC[C@H](C)NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C15H27NO3/c1-3-4-5-8-11(2)16-14(17)12-9-6-7-10-13(12)15(18)19/h11-13H,3-10H2,1-2H3,(H,16,17)(H,18,19)/t11-,12+,13-/m0/s1
InChIKeyFGJYDKATMIMGFF-XQQFMLRXSA-N
MW269.38 g/mol
LogP2.96
Rot. Bonds7

About cis-(1S,2R)-2-[[(2S)-heptan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid

cis-(1S,2R)-2-[[(2S)-heptan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 40579347) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[(2S)-heptan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[[(2S)-heptan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID40579347
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Namecis-(1S,2R)-2-[[(2S)-heptan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCCCCC[C@H](C)NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C15H27NO3/c1-3-4-5-8-11(2)16-14(17)12-9-6-7-10-13(12)15(18)19/h11-13H,3-10H2,1-2H3,(H,16,17)(H,18,19)/t11-,12+,13-/m0/s1
InChIKeyFGJYDKATMIMGFF-XQQFMLRXSA-N
XLogP2.96
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(1-Propylpiperidin-4-yl)carbamoyl]cyclohexanecarboxylic acid
CID 17376897
Trans-2-(Hydroxycarbamoylmethyl-isopropyl-carbamoyl)-cyclohexanecarboxylic acid
CID 19906630
2-(2,2,6,6-Tetramethyl-piperidin-4-ylcarbamoyl)-cyclohexanecarboxylic acid
CID 649490
(S)-4-((S)-Hexadecanoylamino)-6-methyl-heptanoic acid
CID 10318655
2-[(Cyclohexylamino)carbonyl]cyclohexanecarboxylic acid
CID 2844955
2-{N-[3-(2-oxopyrrolidinyl)propyl]carbamoyl}cyclohexanecarboxylic acid
CID 17379030
N-(2-mercapto ethyl) hexahydrophthalamic acid
CID 17977486
Cis-2-(Hydroxycarbamoylmethyl-carbamoyl)-cyclohexanecarboxylic acid
CID 19906619
Cis-N-cyclohexylhexahydrophthalamic acid
CID 781729
2-(1-(Acetamidomethyl)cyclohexyl)acetic acid
CID 5248228
2-[1-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexyl]acetic acid
CID 61660424
8-[(Cyclohexylcarbonyl)amino]octanoic acid
CID 10149309

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[[(2S)-heptan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[[(2S)-heptan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid (CID 40579347) is cis-(1S,2R)-2-[[(2S)-heptan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[[(2S)-heptan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[[(2S)-heptan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid is CCCCC[C@H](C)NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O.
What is the InChIKey of cis-(1S,2R)-2-[[(2S)-heptan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is FGJYDKATMIMGFF-XQQFMLRXSA-N. The full InChI is InChI=1S/C15H27NO3/c1-3-4-5-8-11(2)16-14(17)12-9-6-7-10-13(12)15(18)19/h11-13H,3-10H2,1-2H3,(H,16,17)(H,18,19)/t11-,12+,13-/m0/s1.
What are the key properties of cis-(1S,2R)-2-[[(2S)-heptan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-[[(2S)-heptan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 269.38 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[[(2S)-heptan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 40579347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).