methyl N-[2-[3-chloro-2-[(1S)-1-phenylethyl]iminooxolan-3-yl]phenyl]carbamate

C20H21ClN2O3 — CID 135016706

IUPACmethyl N-[2-[3-chloro-2-[(1S)-1-phenylethyl]iminooxolan-3-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccccc1C1(Cl)CCO/C1=N\[C@@H](C)c1ccccc1
InChIInChI=1S/C20H21ClN2O3/c1-14(15-8-4-3-5-9-15)22-18-20(21,12-13-26-18)16-10-6-7-11-17(16)23-19(24)25-2/h3-11,14H,12-13H2,1-2H3,(H,23,24)/b22-18-/t14-,20?/m0/s1
InChIKeyJNLNEIBEQNWDLZ-FWPQSRNOSA-N
MW372.85 g/mol
LogP4.88
Rot. Bonds4

About methyl N-[2-[3-chloro-2-[(1S)-1-phenylethyl]iminooxolan-3-yl]phenyl]carbamate

methyl N-[2-[3-chloro-2-[(1S)-1-phenylethyl]iminooxolan-3-yl]phenyl]carbamate (PubChem CID 135016706) has the molecular formula C20H21ClN2O3 and a molecular weight of 372.85 g/mol. Its IUPAC name is methyl N-[2-[3-chloro-2-[(1S)-1-phenylethyl]iminooxolan-3-yl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[3-chloro-2-[(1S)-1-phenylethyl]iminooxolan-3-yl]phenyl]carbamate
PubChem CID135016706
Molecular FormulaC20H21ClN2O3
Molecular Weight372.85 g/mol
Exact Mass372.12
IUPAC Namemethyl N-[2-[3-chloro-2-[(1S)-1-phenylethyl]iminooxolan-3-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccccc1C1(Cl)CCO/C1=N\[C@@H](C)c1ccccc1
InChIInChI=1S/C20H21ClN2O3/c1-14(15-8-4-3-5-9-15)22-18-20(21,12-13-26-18)16-10-6-7-11-17(16)23-19(24)25-2/h3-11,14H,12-13H2,1-2H3,(H,23,24)/b22-18-/t14-,20?/m0/s1
InChIKeyJNLNEIBEQNWDLZ-FWPQSRNOSA-N
XLogP4.88
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.85
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl N-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-phenylethyl]iminooxolan-3-yl]phenyl]carbamate
CID 135016704
methyl N-[2-(3-methyl-2-oxopyrrolidin-3-yl)phenyl]carbamate
CID 11253668
methyl 2-methyl-4-[(1R)-1-phenylethyl]iminooxane-3-carboxylate
CID 91369386
methyl N-(2-hydroxyphenyl)carbamate
CID 819280
3-dimethoxyphosphinothioyl-N-[(1S)-1-phenylethyl]-1,3-oxazolidin-2-imine
CID 71057146
4-propan-2-yl-2,3-dihydrochromene-4-carboxylic acid
CID 79428676
1-(2,3-dimethoxyphenyl)-3-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]urea
CID 90535991
methyl N-(2-nitrosophenyl)carbamate
CID 45122951
propan-2-yl N-(2-methoxyphenyl)carbamate
CID 5047637
1-phenylethyl N-(2-chlorophenyl)carbamate
CID 174361176
methyl N-(2-methylsulfonylphenyl)carbamate
CID 117062831
methyl (E,4R,5S)-5-(methoxycarbonylamino)-4-methyl-5-phenylpent-2-enoate
CID 102524757

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[3-chloro-2-[(1S)-1-phenylethyl]iminooxolan-3-yl]phenyl]carbamate?
The IUPAC name of methyl N-[2-[3-chloro-2-[(1S)-1-phenylethyl]iminooxolan-3-yl]phenyl]carbamate (CID 135016706) is methyl N-[2-[3-chloro-2-[(1S)-1-phenylethyl]iminooxolan-3-yl]phenyl]carbamate.
What is the SMILES notation for methyl N-[2-[3-chloro-2-[(1S)-1-phenylethyl]iminooxolan-3-yl]phenyl]carbamate?
The canonical SMILES for methyl N-[2-[3-chloro-2-[(1S)-1-phenylethyl]iminooxolan-3-yl]phenyl]carbamate is COC(=O)Nc1ccccc1C1(Cl)CCO/C1=N\[C@@H](C)c1ccccc1.
What is the InChIKey of methyl N-[2-[3-chloro-2-[(1S)-1-phenylethyl]iminooxolan-3-yl]phenyl]carbamate?
The InChIKey is JNLNEIBEQNWDLZ-FWPQSRNOSA-N. The full InChI is InChI=1S/C20H21ClN2O3/c1-14(15-8-4-3-5-9-15)22-18-20(21,12-13-26-18)16-10-6-7-11-17(16)23-19(24)25-2/h3-11,14H,12-13H2,1-2H3,(H,23,24)/b22-18-/t14-,20?/m0/s1.
What are the key properties of methyl N-[2-[3-chloro-2-[(1S)-1-phenylethyl]iminooxolan-3-yl]phenyl]carbamate?
methyl N-[2-[3-chloro-2-[(1S)-1-phenylethyl]iminooxolan-3-yl]phenyl]carbamate has a molecular weight of 372.85 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[3-chloro-2-[(1S)-1-phenylethyl]iminooxolan-3-yl]phenyl]carbamate is sourced from PubChem (CID 135016706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).