[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-pentylcarbamate

C16H31NO2 — CID 58715353

IUPAC[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-pentylcarbamate
SMILESCCCCCNC(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C
InChIInChI=1S/C16H31NO2/c1-5-6-7-10-17-16(18)19-15-11-13(4)8-9-14(15)12(2)3/h12-15H,5-11H2,1-4H3,(H,17,18)/t13-,14+,15-/m0/s1
InChIKeyNUNDBFKCSPKBBF-ZNMIVQPWSA-N
MW269.43 g/mol
LogP4.36
Rot. Bonds6

About [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-pentylcarbamate

[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-pentylcarbamate (PubChem CID 58715353) has the molecular formula C16H31NO2 and a molecular weight of 269.43 g/mol. Its IUPAC name is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-pentylcarbamate.

Molecular Properties

Compound Name[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-pentylcarbamate
PubChem CID58715353
Molecular FormulaC16H31NO2
Molecular Weight269.43 g/mol
Exact Mass269.24
IUPAC Name[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-pentylcarbamate
SMILESCCCCCNC(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C
InChIInChI=1S/C16H31NO2/c1-5-6-7-10-17-16(18)19-15-11-13(4)8-9-14(15)12(2)3/h12-15H,5-11H2,1-4H3,(H,17,18)/t13-,14+,15-/m0/s1
InChIKeyNUNDBFKCSPKBBF-ZNMIVQPWSA-N
XLogP4.36
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5-methyl-2-propan-2-ylcyclohexyl) N-octylcarbamate
CID 91726626
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-butylcarbamate
CID 58534266
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-(2-hydroxyethyl)carbamate
CID 46893858
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-ethylcarbamate
CID 92975131
[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylamino]propyl carbonate
CID 58534203
3-[(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]propanoic acid
CID 152767217
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] decanoate
CID 12738088
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] propanedioate
CID 14226058
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-[5-(2-amino-1H-imidazol-5-yl)pentyl]carbamate;hydrochloride
CID 53321421
2-O-(5-methyl-2-propan-2-ylcyclohexyl) 1-O-pentyl oxalate
CID 6421326
(5-methyl-2-propan-2-ylcyclohexyl) N-[2-(4-methoxyphenyl)ethyl]carbamate
CID 75252742
nonyl 2-[(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]pentanoate
CID 91696177

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-pentylcarbamate?
The IUPAC name of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-pentylcarbamate (CID 58715353) is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-pentylcarbamate.
What is the SMILES notation for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-pentylcarbamate?
The canonical SMILES for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-pentylcarbamate is CCCCCNC(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C.
What is the InChIKey of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-pentylcarbamate?
The InChIKey is NUNDBFKCSPKBBF-ZNMIVQPWSA-N. The full InChI is InChI=1S/C16H31NO2/c1-5-6-7-10-17-16(18)19-15-11-13(4)8-9-14(15)12(2)3/h12-15H,5-11H2,1-4H3,(H,17,18)/t13-,14+,15-/m0/s1.
What are the key properties of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-pentylcarbamate?
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-pentylcarbamate has a molecular weight of 269.43 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-pentylcarbamate is sourced from PubChem (CID 58715353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).