[(1S,4S)-4-propan-2-ylcyclohex-2-en-1-yl] N,N-di(propan-2-yl)carbamate

C16H29NO2 — CID 102471043

IUPAC[(1S,4S)-4-propan-2-ylcyclohex-2-en-1-yl] N,N-di(propan-2-yl)carbamate
SMILESCC(C)[C@H]1C=C[C@@H](OC(=O)N(C(C)C)C(C)C)CC1
InChIInChI=1S/C16H29NO2/c1-11(2)14-7-9-15(10-8-14)19-16(18)17(12(3)4)13(5)6/h7,9,11-15H,8,10H2,1-6H3/t14-,15+/m0/s1
InChIKeyWRTLMSXQAAKPMJ-LSDHHAIUSA-N
MW267.41 g/mol
LogP4.23
Rot. Bonds4

About [(1S,4S)-4-propan-2-ylcyclohex-2-en-1-yl] N,N-di(propan-2-yl)carbamate

[(1S,4S)-4-propan-2-ylcyclohex-2-en-1-yl] N,N-di(propan-2-yl)carbamate (PubChem CID 102471043) has the molecular formula C16H29NO2 and a molecular weight of 267.41 g/mol. Its IUPAC name is [(1S,4S)-4-propan-2-ylcyclohex-2-en-1-yl] N,N-di(propan-2-yl)carbamate.

Molecular Properties

Compound Name[(1S,4S)-4-propan-2-ylcyclohex-2-en-1-yl] N,N-di(propan-2-yl)carbamate
PubChem CID102471043
Molecular FormulaC16H29NO2
Molecular Weight267.41 g/mol
Exact Mass267.22
IUPAC Name[(1S,4S)-4-propan-2-ylcyclohex-2-en-1-yl] N,N-di(propan-2-yl)carbamate
SMILESCC(C)[C@H]1C=C[C@@H](OC(=O)N(C(C)C)C(C)C)CC1
InChIInChI=1S/C16H29NO2/c1-11(2)14-7-9-15(10-8-14)19-16(18)17(12(3)4)13(5)6/h7,9,11-15H,8,10H2,1-6H3/t14-,15+/m0/s1
InChIKeyWRTLMSXQAAKPMJ-LSDHHAIUSA-N
XLogP4.23
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.41
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,4S)-4-propan-2-ylcyclohex-2-en-1-yl] N,N-di(propan-2-yl)carbamate?
The IUPAC name of [(1S,4S)-4-propan-2-ylcyclohex-2-en-1-yl] N,N-di(propan-2-yl)carbamate (CID 102471043) is [(1S,4S)-4-propan-2-ylcyclohex-2-en-1-yl] N,N-di(propan-2-yl)carbamate.
What is the SMILES notation for [(1S,4S)-4-propan-2-ylcyclohex-2-en-1-yl] N,N-di(propan-2-yl)carbamate?
The canonical SMILES for [(1S,4S)-4-propan-2-ylcyclohex-2-en-1-yl] N,N-di(propan-2-yl)carbamate is CC(C)[C@H]1C=C[C@@H](OC(=O)N(C(C)C)C(C)C)CC1.
What is the InChIKey of [(1S,4S)-4-propan-2-ylcyclohex-2-en-1-yl] N,N-di(propan-2-yl)carbamate?
The InChIKey is WRTLMSXQAAKPMJ-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H29NO2/c1-11(2)14-7-9-15(10-8-14)19-16(18)17(12(3)4)13(5)6/h7,9,11-15H,8,10H2,1-6H3/t14-,15+/m0/s1.
What are the key properties of [(1S,4S)-4-propan-2-ylcyclohex-2-en-1-yl] N,N-di(propan-2-yl)carbamate?
[(1S,4S)-4-propan-2-ylcyclohex-2-en-1-yl] N,N-di(propan-2-yl)carbamate has a molecular weight of 267.41 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S)-4-propan-2-ylcyclohex-2-en-1-yl] N,N-di(propan-2-yl)carbamate is sourced from PubChem (CID 102471043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).