benzyl N-[(1S,2R)-2-[(2-chloroacetyl)-propan-2-ylamino]cyclohexyl]carbamate

C19H27ClN2O3 — CID 96552577

IUPACbenzyl N-[(1S,2R)-2-[(2-chloroacetyl)-propan-2-ylamino]cyclohexyl]carbamate
SMILESCC(C)N(C(=O)CCl)[C@@H]1CCCC[C@@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C19H27ClN2O3/c1-14(2)22(18(23)12-20)17-11-7-6-10-16(17)21-19(24)25-13-15-8-4-3-5-9-15/h3-5,8-9,14,16-17H,6-7,10-13H2,1-2H3,(H,21,24)/t16-,17+/m0/s1
InChIKeyZCWLYRNUEUDMNZ-DLBZAZTESA-N
MW366.89 g/mol
LogP3.70
Rot. Bonds6

About benzyl N-[(1S,2R)-2-[(2-chloroacetyl)-propan-2-ylamino]cyclohexyl]carbamate

benzyl N-[(1S,2R)-2-[(2-chloroacetyl)-propan-2-ylamino]cyclohexyl]carbamate (PubChem CID 96552577) has the molecular formula C19H27ClN2O3 and a molecular weight of 366.89 g/mol. Its IUPAC name is benzyl N-[(1S,2R)-2-[(2-chloroacetyl)-propan-2-ylamino]cyclohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S,2R)-2-[(2-chloroacetyl)-propan-2-ylamino]cyclohexyl]carbamate
PubChem CID96552577
Molecular FormulaC19H27ClN2O3
Molecular Weight366.89 g/mol
Exact Mass366.17
IUPAC Namebenzyl N-[(1S,2R)-2-[(2-chloroacetyl)-propan-2-ylamino]cyclohexyl]carbamate
SMILESCC(C)N(C(=O)CCl)[C@@H]1CCCC[C@@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C19H27ClN2O3/c1-14(2)22(18(23)12-20)17-11-7-6-10-16(17)21-19(24)25-13-15-8-4-3-5-9-15/h3-5,8-9,14,16-17H,6-7,10-13H2,1-2H3,(H,21,24)/t16-,17+/m0/s1
InChIKeyZCWLYRNUEUDMNZ-DLBZAZTESA-N
XLogP3.70
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.89
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclohexyl]-propan-2-ylamino]acetic acid
CID 124859504
benzyl N-[(1R,2R)-2-[2-aminoethyl(propan-2-yl)amino]cyclohexyl]carbamate
CID 124746821
benzyl N-[2-(dimethylamino)cyclopentyl]carbamate
CID 23349723
benzyl N-[(1R,2S)-2-[(2-chloroacetyl)amino]cyclohexyl]carbamate
CID 96552542
benzyl N-[2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]cyclohexyl]carbamate
CID 66564953
benzyl N-[(1S,2S)-2-(2-hydroxyethylamino)cyclohexyl]-N-propan-2-ylcarbamate
CID 96553870
benzyl N-[(1R,2R)-2-[2-aminoethyl(cyclopropyl)amino]cyclohexyl]carbamate
CID 96552360
benzyl N-[(2S)-2-formylcyclohexyl]carbamate
CID 89323392
benzyl N-[(1R,2R)-2-aminocyclopentyl]carbamate
CID 44625936
benzyl N-[(1S)-2-(methoxymethyl)cyclohexyl]carbamate
CID 174499936
benzyl N-[(2S)-2-ethenylcyclohexyl]carbamate
CID 144785907
benzyl N-[(1S,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 70892702

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S,2R)-2-[(2-chloroacetyl)-propan-2-ylamino]cyclohexyl]carbamate?
The IUPAC name of benzyl N-[(1S,2R)-2-[(2-chloroacetyl)-propan-2-ylamino]cyclohexyl]carbamate (CID 96552577) is benzyl N-[(1S,2R)-2-[(2-chloroacetyl)-propan-2-ylamino]cyclohexyl]carbamate.
What is the SMILES notation for benzyl N-[(1S,2R)-2-[(2-chloroacetyl)-propan-2-ylamino]cyclohexyl]carbamate?
The canonical SMILES for benzyl N-[(1S,2R)-2-[(2-chloroacetyl)-propan-2-ylamino]cyclohexyl]carbamate is CC(C)N(C(=O)CCl)[C@@H]1CCCC[C@@H]1NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(1S,2R)-2-[(2-chloroacetyl)-propan-2-ylamino]cyclohexyl]carbamate?
The InChIKey is ZCWLYRNUEUDMNZ-DLBZAZTESA-N. The full InChI is InChI=1S/C19H27ClN2O3/c1-14(2)22(18(23)12-20)17-11-7-6-10-16(17)21-19(24)25-13-15-8-4-3-5-9-15/h3-5,8-9,14,16-17H,6-7,10-13H2,1-2H3,(H,21,24)/t16-,17+/m0/s1.
What are the key properties of benzyl N-[(1S,2R)-2-[(2-chloroacetyl)-propan-2-ylamino]cyclohexyl]carbamate?
benzyl N-[(1S,2R)-2-[(2-chloroacetyl)-propan-2-ylamino]cyclohexyl]carbamate has a molecular weight of 366.89 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S,2R)-2-[(2-chloroacetyl)-propan-2-ylamino]cyclohexyl]carbamate is sourced from PubChem (CID 96552577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).