cis-(1R,2S)-2-[bis(2-methylpropyl)carbamoyl]cyclohexane-1-carboxylic acid

C16H29NO3 — CID 847386

IUPACcis-(1R,2S)-2-[bis(2-methylpropyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCC(C)CN(CC(C)C)C(=O)[C@H]1CCCC[C@H]1C(=O)O
InChIInChI=1S/C16H29NO3/c1-11(2)9-17(10-12(3)4)15(18)13-7-5-6-8-14(13)16(19)20/h11-14H,5-10H2,1-4H3,(H,19,20)/t13-,14+/m0/s1
InChIKeyJVPOLLYQYUEDLO-UONOGXRCSA-N
MW283.41 g/mol
LogP3.02
Rot. Bonds6

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

cis-(1R,2S)-2-[bis(2-methylpropyl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 847386) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is cis-(1R,2S)-2-[bis(2-methylpropyl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[bis(2-methylpropyl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID847386
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Namecis-(1R,2S)-2-[bis(2-methylpropyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCC(C)CN(CC(C)C)C(=O)[C@H]1CCCC[C@H]1C(=O)O
InChIInChI=1S/C16H29NO3/c1-11(2)9-17(10-12(3)4)15(18)13-7-5-6-8-14(13)16(19)20/h11-14H,5-10H2,1-4H3,(H,19,20)/t13-,14+/m0/s1
InChIKeyJVPOLLYQYUEDLO-UONOGXRCSA-N
XLogP3.02
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-methylpropyl(pentan-3-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 79490717
2-[di(propan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 3791717
2-[(2-methylcyclopentanecarbonyl)-(2-methylpropyl)amino]acetic acid
CID 107175437
cis-(1S,2R)-2-[ethyl(2-methylpropyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 93344004
decyl 2-[bis(2-methylpropyl)carbamoyl]cyclohexane-1-carboxylate
CID 593125
cis-(1S,2R)-2-[bis(prop-2-enyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 7040089
cis-(1S,2R)-2-[2-methoxypropyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 112754415
trans-(1R,2R)-2-(3-methylbutanoyl)cyclohexane-1-carboxylic acid
CID 124669057
2-[methyl(3-methylbutyl)amino]cyclohexane-1-carboxylic acid
CID 63074557
(2R,3S)-N-(2-amino-2-oxoethyl)-2-methyl-N-(2-methylpropyl)oxane-3-carboxamide
CID 129399481
2-[bis(3-methylbutyl)amino]cyclohexane-1-carboxylic acid
CID 107871527
2-[ethyl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 55011705

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[bis(2-methylpropyl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[bis(2-methylpropyl)carbamoyl]cyclohexane-1-carboxylic acid (CID 847386) is cis-(1R,2S)-2-[bis(2-methylpropyl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[bis(2-methylpropyl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[bis(2-methylpropyl)carbamoyl]cyclohexane-1-carboxylic acid is CC(C)CN(CC(C)C)C(=O)[C@H]1CCCC[C@H]1C(=O)O.
What is the InChIKey of cis-(1R,2S)-2-[bis(2-methylpropyl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is JVPOLLYQYUEDLO-UONOGXRCSA-N. The full InChI is InChI=1S/C16H29NO3/c1-11(2)9-17(10-12(3)4)15(18)13-7-5-6-8-14(13)16(19)20/h11-14H,5-10H2,1-4H3,(H,19,20)/t13-,14+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[bis(2-methylpropyl)carbamoyl]cyclohexane-1-carboxylic acid?
cis-(1R,2S)-2-[bis(2-methylpropyl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 283.41 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[bis(2-methylpropyl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 847386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).