[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-(3-methoxypropyl)carbamate

C15H29NO3 — CID 46892847

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-(3-methoxypropyl)carbamate
SMILESCOCCCNC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C15H29NO3/c1-11(2)13-7-6-12(3)10-14(13)19-15(17)16-8-5-9-18-4/h11-14H,5-10H2,1-4H3,(H,16,17)/t12-,13+,14-/m1/s1
InChIKeyBTWYULQJAFJMNW-HZSPNIEDSA-N
MW271.40 g/mol
LogP3.21
Rot. Bonds6

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-(3-methoxypropyl)carbamate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-(3-methoxypropyl)carbamate (PubChem CID 46892847) has the molecular formula C15H29NO3 and a molecular weight of 271.40 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-(3-methoxypropyl)carbamate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-(3-methoxypropyl)carbamate
PubChem CID46892847
Molecular FormulaC15H29NO3
Molecular Weight271.40 g/mol
Exact Mass271.21
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-(3-methoxypropyl)carbamate
SMILESCOCCCNC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C15H29NO3/c1-11(2)13-7-6-12(3)10-14(13)19-15(17)16-8-5-9-18-4/h11-14H,5-10H2,1-4H3,(H,16,17)/t12-,13+,14-/m1/s1
InChIKeyBTWYULQJAFJMNW-HZSPNIEDSA-N
XLogP3.21
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-(3-methoxypropyl)carbamate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-(3-methoxypropyl)carbamate (CID 46892847) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-(3-methoxypropyl)carbamate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-(3-methoxypropyl)carbamate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-(3-methoxypropyl)carbamate is COCCCNC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-(3-methoxypropyl)carbamate?
The InChIKey is BTWYULQJAFJMNW-HZSPNIEDSA-N. The full InChI is InChI=1S/C15H29NO3/c1-11(2)13-7-6-12(3)10-14(13)19-15(17)16-8-5-9-18-4/h11-14H,5-10H2,1-4H3,(H,16,17)/t12-,13+,14-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-(3-methoxypropyl)carbamate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-(3-methoxypropyl)carbamate has a molecular weight of 271.40 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-(3-methoxypropyl)carbamate is sourced from PubChem (CID 46892847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).