tert-butyl N-[(1R,3S)-3-[(3-chlorophenyl)methylcarbamoyl]cyclohexyl]carbamate

C19H27ClN2O3 — CID 124674989

IUPACtert-butyl N-[(1R,3S)-3-[(3-chlorophenyl)methylcarbamoyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCC[C@H](C(=O)NCc2cccc(Cl)c2)C1
InChIInChI=1S/C19H27ClN2O3/c1-19(2,3)25-18(24)22-16-9-5-7-14(11-16)17(23)21-12-13-6-4-8-15(20)10-13/h4,6,8,10,14,16H,5,7,9,11-12H2,1-3H3,(H,21,23)(H,22,24)/t14-,16+/m0/s1
InChIKeyCBOWGFAXVOZPFT-GOEBONIOSA-N
MW366.89 g/mol
LogP4.04
Rot. Bonds4

About tert-butyl N-[(1R,3S)-3-[(3-chlorophenyl)methylcarbamoyl]cyclohexyl]carbamate

tert-butyl N-[(1R,3S)-3-[(3-chlorophenyl)methylcarbamoyl]cyclohexyl]carbamate (PubChem CID 124674989) has the molecular formula C19H27ClN2O3 and a molecular weight of 366.89 g/mol. Its IUPAC name is tert-butyl N-[(1R,3S)-3-[(3-chlorophenyl)methylcarbamoyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,3S)-3-[(3-chlorophenyl)methylcarbamoyl]cyclohexyl]carbamate
PubChem CID124674989
Molecular FormulaC19H27ClN2O3
Molecular Weight366.89 g/mol
Exact Mass366.17
IUPAC Nametert-butyl N-[(1R,3S)-3-[(3-chlorophenyl)methylcarbamoyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCC[C@H](C(=O)NCc2cccc(Cl)c2)C1
InChIInChI=1S/C19H27ClN2O3/c1-19(2,3)25-18(24)22-16-9-5-7-14(11-16)17(23)21-12-13-6-4-8-15(20)10-13/h4,6,8,10,14,16H,5,7,9,11-12H2,1-3H3,(H,21,23)(H,22,24)/t14-,16+/m0/s1
InChIKeyCBOWGFAXVOZPFT-GOEBONIOSA-N
XLogP4.04
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.89
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,3S)-3-[(3-chlorophenyl)methylcarbamoyl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,3S)-3-[(3-chlorophenyl)methylcarbamoyl]cyclohexyl]carbamate (CID 124674989) is tert-butyl N-[(1R,3S)-3-[(3-chlorophenyl)methylcarbamoyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,3S)-3-[(3-chlorophenyl)methylcarbamoyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,3S)-3-[(3-chlorophenyl)methylcarbamoyl]cyclohexyl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCC[C@H](C(=O)NCc2cccc(Cl)c2)C1.
What is the InChIKey of tert-butyl N-[(1R,3S)-3-[(3-chlorophenyl)methylcarbamoyl]cyclohexyl]carbamate?
The InChIKey is CBOWGFAXVOZPFT-GOEBONIOSA-N. The full InChI is InChI=1S/C19H27ClN2O3/c1-19(2,3)25-18(24)22-16-9-5-7-14(11-16)17(23)21-12-13-6-4-8-15(20)10-13/h4,6,8,10,14,16H,5,7,9,11-12H2,1-3H3,(H,21,23)(H,22,24)/t14-,16+/m0/s1.
What are the key properties of tert-butyl N-[(1R,3S)-3-[(3-chlorophenyl)methylcarbamoyl]cyclohexyl]carbamate?
tert-butyl N-[(1R,3S)-3-[(3-chlorophenyl)methylcarbamoyl]cyclohexyl]carbamate has a molecular weight of 366.89 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,3S)-3-[(3-chlorophenyl)methylcarbamoyl]cyclohexyl]carbamate is sourced from PubChem (CID 124674989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).