benzyl N-[(1S,6R)-6-[(2-methylpropan-2-yl)oxycarbonylcarbamoyl]cyclohex-3-en-1-yl]carbamate

C20H26N2O5 — CID 58806048

IUPACbenzyl N-[(1S,6R)-6-[(2-methylpropan-2-yl)oxycarbonylcarbamoyl]cyclohex-3-en-1-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(=O)[C@@H]1CC=CC[C@@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C20H26N2O5/c1-20(2,3)27-19(25)22-17(23)15-11-7-8-12-16(15)21-18(24)26-13-14-9-5-4-6-10-14/h4-10,15-16H,11-13H2,1-3H3,(H,21,24)(H,22,23,25)/t15-,16+/m1/s1
InChIKeyZABSXRMXJZYRBA-CVEARBPZSA-N
MW374.44 g/mol
LogP3.30
Rot. Bonds4

About benzyl N-[(1S,6R)-6-[(2-methylpropan-2-yl)oxycarbonylcarbamoyl]cyclohex-3-en-1-yl]carbamate

benzyl N-[(1S,6R)-6-[(2-methylpropan-2-yl)oxycarbonylcarbamoyl]cyclohex-3-en-1-yl]carbamate (PubChem CID 58806048) has the molecular formula C20H26N2O5 and a molecular weight of 374.44 g/mol. Its IUPAC name is benzyl N-[(1S,6R)-6-[(2-methylpropan-2-yl)oxycarbonylcarbamoyl]cyclohex-3-en-1-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S,6R)-6-[(2-methylpropan-2-yl)oxycarbonylcarbamoyl]cyclohex-3-en-1-yl]carbamate
PubChem CID58806048
Molecular FormulaC20H26N2O5
Molecular Weight374.44 g/mol
Exact Mass374.18
IUPAC Namebenzyl N-[(1S,6R)-6-[(2-methylpropan-2-yl)oxycarbonylcarbamoyl]cyclohex-3-en-1-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(=O)[C@@H]1CC=CC[C@@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C20H26N2O5/c1-20(2,3)27-19(25)22-17(23)15-11-7-8-12-16(15)21-18(24)26-13-14-9-5-4-6-10-14/h4-10,15-16H,11-13H2,1-3H3,(H,21,24)(H,22,23,25)/t15-,16+/m1/s1
InChIKeyZABSXRMXJZYRBA-CVEARBPZSA-N
XLogP3.30
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 benzyl N-[(1S,6R)-6-[(2-methylpropan-2-yl)oxycarbonylcarbamoyl]cyclohex-3-en-1-yl]carbamate?
The IUPAC name of benzyl N-[(1S,6R)-6-[(2-methylpropan-2-yl)oxycarbonylcarbamoyl]cyclohex-3-en-1-yl]carbamate (CID 58806048) is benzyl N-[(1S,6R)-6-[(2-methylpropan-2-yl)oxycarbonylcarbamoyl]cyclohex-3-en-1-yl]carbamate.
What is the SMILES notation for benzyl N-[(1S,6R)-6-[(2-methylpropan-2-yl)oxycarbonylcarbamoyl]cyclohex-3-en-1-yl]carbamate?
The canonical SMILES for benzyl N-[(1S,6R)-6-[(2-methylpropan-2-yl)oxycarbonylcarbamoyl]cyclohex-3-en-1-yl]carbamate is CC(C)(C)OC(=O)NC(=O)[C@@H]1CC=CC[C@@H]1NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(1S,6R)-6-[(2-methylpropan-2-yl)oxycarbonylcarbamoyl]cyclohex-3-en-1-yl]carbamate?
The InChIKey is ZABSXRMXJZYRBA-CVEARBPZSA-N. The full InChI is InChI=1S/C20H26N2O5/c1-20(2,3)27-19(25)22-17(23)15-11-7-8-12-16(15)21-18(24)26-13-14-9-5-4-6-10-14/h4-10,15-16H,11-13H2,1-3H3,(H,21,24)(H,22,23,25)/t15-,16+/m1/s1.
What are the key properties of benzyl N-[(1S,6R)-6-[(2-methylpropan-2-yl)oxycarbonylcarbamoyl]cyclohex-3-en-1-yl]carbamate?
benzyl N-[(1S,6R)-6-[(2-methylpropan-2-yl)oxycarbonylcarbamoyl]cyclohex-3-en-1-yl]carbamate has a molecular weight of 374.44 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S,6R)-6-[(2-methylpropan-2-yl)oxycarbonylcarbamoyl]cyclohex-3-en-1-yl]carbamate is sourced from PubChem (CID 58806048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).