[(1R,2S,5S)-2-tert-butyl-5-(dimethylcarbamoyl)-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamic acid

C22H33N3O5 — CID 68912837

IUPAC[(1R,2S,5S)-2-tert-butyl-5-(dimethylcarbamoyl)-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamic acid
SMILESCN(C)C(=O)[C@H]1CC[C@](NC(=O)OCc2ccccc2)(C(C)(C)C)[C@H](NC(=O)O)C1
InChIInChI=1S/C22H33N3O5/c1-21(2,3)22(24-20(29)30-14-15-9-7-6-8-10-15)12-11-16(18(26)25(4)5)13-17(22)23-19(27)28/h6-10,16-17,23H,11-14H2,1-5H3,(H,24,29)(H,27,28)/t16-,17+,22+/m0/s1
InChIKeyCSDLHDBHBYBVCS-GSHUGGBRSA-N
MW419.52 g/mol
LogP3.22
Rot. Bonds5

About [(1R,2S,5S)-2-tert-butyl-5-(dimethylcarbamoyl)-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamic acid

[(1R,2S,5S)-2-tert-butyl-5-(dimethylcarbamoyl)-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamic acid (PubChem CID 68912837) has the molecular formula C22H33N3O5 and a molecular weight of 419.52 g/mol. Its IUPAC name is [(1R,2S,5S)-2-tert-butyl-5-(dimethylcarbamoyl)-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[(1R,2S,5S)-2-tert-butyl-5-(dimethylcarbamoyl)-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamic acid
PubChem CID68912837
Molecular FormulaC22H33N3O5
Molecular Weight419.52 g/mol
Exact Mass419.24
IUPAC Name[(1R,2S,5S)-2-tert-butyl-5-(dimethylcarbamoyl)-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamic acid
SMILESCN(C)C(=O)[C@H]1CC[C@](NC(=O)OCc2ccccc2)(C(C)(C)C)[C@H](NC(=O)O)C1
InChIInChI=1S/C22H33N3O5/c1-21(2,3)22(24-20(29)30-14-15-9-7-6-8-10-15)12-11-16(18(26)25(4)5)13-17(22)23-19(27)28/h6-10,16-17,23H,11-14H2,1-5H3,(H,24,29)(H,27,28)/t16-,17+,22+/m0/s1
InChIKeyCSDLHDBHBYBVCS-GSHUGGBRSA-N
XLogP3.22
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,2R,4R)-4-hydroxy-1-methyl-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylic acid
CID 118663296
benzyl 4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 138108036
[(3S)-3-methyl-3-(phenylmethoxycarbonylamino)cyclohexyl]carbamic acid
CID 122514592
2-ethyl-1-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylic acid
CID 103670874
2-[6-methyl-3-(phenylmethoxycarbonylamino)thian-3-yl]acetic acid
CID 165495132
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[2.2.2]octanyl]carbamate
CID 135397622
benzyl N-[4-[(dimethylamino)methyl]-4-hydroxycyclohexyl]carbamate
CID 134282830
benzyl N-[(2R,3R)-3-(dimethylcarbamoyl)-2-bicyclo[2.2.1]hept-5-enyl]carbamate
CID 75507587
[(1R,2R,4S)-4-(dimethylcarbamoyl)-2-(phenylmethoxycarbonylsulfamoylamino)cyclohexyl] methanesulfonate
CID 118661230
benzyl N-[2-hydroxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-methylsulfonylcyclohexyl]carbamate
CID 156696691
benzyl N-(4-amino-4-methylcyclohexyl)carbamate
CID 168763188
cis-methyl (1S,3R)-3-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 124632395

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5S)-2-tert-butyl-5-(dimethylcarbamoyl)-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamic acid?
The IUPAC name of [(1R,2S,5S)-2-tert-butyl-5-(dimethylcarbamoyl)-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamic acid (CID 68912837) is [(1R,2S,5S)-2-tert-butyl-5-(dimethylcarbamoyl)-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamic acid.
What is the SMILES notation for [(1R,2S,5S)-2-tert-butyl-5-(dimethylcarbamoyl)-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamic acid?
The canonical SMILES for [(1R,2S,5S)-2-tert-butyl-5-(dimethylcarbamoyl)-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamic acid is CN(C)C(=O)[C@H]1CC[C@](NC(=O)OCc2ccccc2)(C(C)(C)C)[C@H](NC(=O)O)C1.
What is the InChIKey of [(1R,2S,5S)-2-tert-butyl-5-(dimethylcarbamoyl)-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamic acid?
The InChIKey is CSDLHDBHBYBVCS-GSHUGGBRSA-N. The full InChI is InChI=1S/C22H33N3O5/c1-21(2,3)22(24-20(29)30-14-15-9-7-6-8-10-15)12-11-16(18(26)25(4)5)13-17(22)23-19(27)28/h6-10,16-17,23H,11-14H2,1-5H3,(H,24,29)(H,27,28)/t16-,17+,22+/m0/s1.
What are the key properties of [(1R,2S,5S)-2-tert-butyl-5-(dimethylcarbamoyl)-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamic acid?
[(1R,2S,5S)-2-tert-butyl-5-(dimethylcarbamoyl)-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamic acid has a molecular weight of 419.52 g/mol, XLogP of 3.22, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5S)-2-tert-butyl-5-(dimethylcarbamoyl)-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamic acid is sourced from PubChem (CID 68912837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).