tert-butyl N-[(3S)-3-(4-chlorophenyl)-3-methoxypropyl]carbamate

C15H22ClNO3 — CID 153329637

IUPACtert-butyl N-[(3S)-3-(4-chlorophenyl)-3-methoxypropyl]carbamate
SMILESCO[C@@H](CCNC(=O)OC(C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C15H22ClNO3/c1-15(2,3)20-14(18)17-10-9-13(19-4)11-5-7-12(16)8-6-11/h5-8,13H,9-10H2,1-4H3,(H,17,18)/t13-/m0/s1
InChIKeyFTEGTNZHURJGRZ-ZDUSSCGKSA-N
MW299.80 g/mol
LogP3.94
Rot. Bonds5

About tert-butyl N-[(3S)-3-(4-chlorophenyl)-3-methoxypropyl]carbamate

tert-butyl N-[(3S)-3-(4-chlorophenyl)-3-methoxypropyl]carbamate (PubChem CID 153329637) has the molecular formula C15H22ClNO3 and a molecular weight of 299.80 g/mol. Its IUPAC name is tert-butyl N-[(3S)-3-(4-chlorophenyl)-3-methoxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-3-(4-chlorophenyl)-3-methoxypropyl]carbamate
PubChem CID153329637
Molecular FormulaC15H22ClNO3
Molecular Weight299.80 g/mol
Exact Mass299.13
IUPAC Nametert-butyl N-[(3S)-3-(4-chlorophenyl)-3-methoxypropyl]carbamate
SMILESCO[C@@H](CCNC(=O)OC(C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C15H22ClNO3/c1-15(2,3)20-14(18)17-10-9-13(19-4)11-5-7-12(16)8-6-11/h5-8,13H,9-10H2,1-4H3,(H,17,18)/t13-/m0/s1
InChIKeyFTEGTNZHURJGRZ-ZDUSSCGKSA-N
XLogP3.94
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[3-(4-chlorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170831537
tert-butyl N-[2-(4-chlorophenyl)-3-oxopropyl]carbamate
CID 19090869
tert-butyl N-[(1S)-1-(4-chlorophenyl)ethyl]carbamate
CID 81353770
methyl 2-[1-(4-chlorophenyl)ethyl-methylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 114242230
methyl 2-(3,5-dichlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 146446095
tert-butyl N-(2-hydroxyethyl)carbamate;1-chloro-4-methylbenzene
CID 145267915
tert-butyl N-[3,4-dihydroxy-4-(4-propan-2-ylphenyl)butyl]carbamate
CID 171884677
tert-butyl N-[2-[[(2R)-2-methoxy-2-phenylethyl]carbamoylamino]ethyl]carbamate
CID 95145487
tert-butyl N-[2-(chloromethylidene)-3-(4-chlorophenyl)butyl]carbamate
CID 173036156
tert-butyl (3S)-4-[3-(4-chlorophenyl)-3-methoxypropyl]-2,2-dimethylpyrrolidine-3-carboxylate
CID 141253256
methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]benzoate
CID 139368736
tert-butyl N-[2-[[(4-chlorophenyl)-phenylmethyl]amino]-2-oxoethyl]carbamate
CID 59689146

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-3-(4-chlorophenyl)-3-methoxypropyl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-3-(4-chlorophenyl)-3-methoxypropyl]carbamate (CID 153329637) is tert-butyl N-[(3S)-3-(4-chlorophenyl)-3-methoxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-3-(4-chlorophenyl)-3-methoxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-3-(4-chlorophenyl)-3-methoxypropyl]carbamate is CO[C@@H](CCNC(=O)OC(C)(C)C)c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl N-[(3S)-3-(4-chlorophenyl)-3-methoxypropyl]carbamate?
The InChIKey is FTEGTNZHURJGRZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22ClNO3/c1-15(2,3)20-14(18)17-10-9-13(19-4)11-5-7-12(16)8-6-11/h5-8,13H,9-10H2,1-4H3,(H,17,18)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-3-(4-chlorophenyl)-3-methoxypropyl]carbamate?
tert-butyl N-[(3S)-3-(4-chlorophenyl)-3-methoxypropyl]carbamate has a molecular weight of 299.80 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-3-(4-chlorophenyl)-3-methoxypropyl]carbamate is sourced from PubChem (CID 153329637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).