tert-butyl N-[2-[(3-chloro-4-methoxyphenyl)methylamino]cyclopropyl]carbamate

C16H23ClN2O3 — CID 107238102

IUPACtert-butyl N-[2-[(3-chloro-4-methoxyphenyl)methylamino]cyclopropyl]carbamate
SMILESCOc1ccc(CNC2CC2NC(=O)OC(C)(C)C)cc1Cl
InChIInChI=1S/C16H23ClN2O3/c1-16(2,3)22-15(20)19-13-8-12(13)18-9-10-5-6-14(21-4)11(17)7-10/h5-7,12-13,18H,8-9H2,1-4H3,(H,19,20)
InChIKeyFDDJAUIBGQPHSY-UHFFFAOYSA-N
MW326.82 g/mol
LogP3.10
Rot. Bonds5

About tert-butyl N-[2-[(3-chloro-4-methoxyphenyl)methylamino]cyclopropyl]carbamate

tert-butyl N-[2-[(3-chloro-4-methoxyphenyl)methylamino]cyclopropyl]carbamate (PubChem CID 107238102) has the molecular formula C16H23ClN2O3 and a molecular weight of 326.82 g/mol. Its IUPAC name is tert-butyl N-[2-[(3-chloro-4-methoxyphenyl)methylamino]cyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(3-chloro-4-methoxyphenyl)methylamino]cyclopropyl]carbamate
PubChem CID107238102
Molecular FormulaC16H23ClN2O3
Molecular Weight326.82 g/mol
Exact Mass326.14
IUPAC Nametert-butyl N-[2-[(3-chloro-4-methoxyphenyl)methylamino]cyclopropyl]carbamate
SMILESCOc1ccc(CNC2CC2NC(=O)OC(C)(C)C)cc1Cl
InChIInChI=1S/C16H23ClN2O3/c1-16(2,3)22-15(20)19-13-8-12(13)18-9-10-5-6-14(21-4)11(17)7-10/h5-7,12-13,18H,8-9H2,1-4H3,(H,19,20)
InChIKeyFDDJAUIBGQPHSY-UHFFFAOYSA-N
XLogP3.10
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]cyclopropyl]carbamate
CID 107238328
tert-butyl N-[2-[(3,5-dichlorophenyl)methylamino]cyclopropyl]carbamate
CID 107238188
tert-butyl N-[2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]cyclopropyl]carbamate
CID 107237605
4-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]amino]methyl]benzoic acid
CID 107238255
tert-butyl N-[2-[(4-fluorophenyl)methylamino]cyclopropyl]carbamate
CID 107237946
tert-butyl N-[2-[[3-(trifluoromethyl)phenyl]methylamino]cyclopropyl]carbamate
CID 107238059
tert-butyl N-[2-[(3,4,5-trifluorophenyl)methylamino]cyclopropyl]carbamate
CID 107238083
tert-butyl N-[2-[(2-hydroxyphenyl)methylamino]cyclopropyl]carbamate
CID 107237513
tert-butyl N-[2-[(3-cyanophenyl)methylamino]cyclopropyl]carbamate
CID 107238080
tert-butyl N-[2-(1H-pyrrol-3-ylmethylamino)cyclopropyl]carbamate
CID 107237802
tert-butyl N-[2-[(2,5-dimethylphenyl)methylamino]cyclopropyl]carbamate
CID 107237951
(2S)-3-(3-chloro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 11017680

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(3-chloro-4-methoxyphenyl)methylamino]cyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(3-chloro-4-methoxyphenyl)methylamino]cyclopropyl]carbamate (CID 107238102) is tert-butyl N-[2-[(3-chloro-4-methoxyphenyl)methylamino]cyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(3-chloro-4-methoxyphenyl)methylamino]cyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(3-chloro-4-methoxyphenyl)methylamino]cyclopropyl]carbamate is COc1ccc(CNC2CC2NC(=O)OC(C)(C)C)cc1Cl.
What is the InChIKey of tert-butyl N-[2-[(3-chloro-4-methoxyphenyl)methylamino]cyclopropyl]carbamate?
The InChIKey is FDDJAUIBGQPHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O3/c1-16(2,3)22-15(20)19-13-8-12(13)18-9-10-5-6-14(21-4)11(17)7-10/h5-7,12-13,18H,8-9H2,1-4H3,(H,19,20).
What are the key properties of tert-butyl N-[2-[(3-chloro-4-methoxyphenyl)methylamino]cyclopropyl]carbamate?
tert-butyl N-[2-[(3-chloro-4-methoxyphenyl)methylamino]cyclopropyl]carbamate has a molecular weight of 326.82 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(3-chloro-4-methoxyphenyl)methylamino]cyclopropyl]carbamate is sourced from PubChem (CID 107238102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).