tert-butyl N-[3-[(1S,3S)-3-(aminomethyl)-2,2-dimethylcyclopropyl]-4-chlorophenyl]carbamate

C17H25ClN2O2 — CID 178199326

IUPACtert-butyl N-[3-[(1S,3S)-3-(aminomethyl)-2,2-dimethylcyclopropyl]-4-chlorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Cl)c([C@H]2[C@H](CN)C2(C)C)c1
InChIInChI=1S/C17H25ClN2O2/c1-16(2,3)22-15(21)20-10-6-7-13(18)11(8-10)14-12(9-19)17(14,4)5/h6-8,12,14H,9,19H2,1-5H3,(H,20,21)/t12-,14-/m0/s1
InChIKeyACOVSNOLKXREDV-JSGCOSHPSA-N
MW324.85 g/mol
LogP4.39
Rot. Bonds3

About tert-butyl N-[3-[(1S,3S)-3-(aminomethyl)-2,2-dimethylcyclopropyl]-4-chlorophenyl]carbamate

tert-butyl N-[3-[(1S,3S)-3-(aminomethyl)-2,2-dimethylcyclopropyl]-4-chlorophenyl]carbamate (PubChem CID 178199326) has the molecular formula C17H25ClN2O2 and a molecular weight of 324.85 g/mol. Its IUPAC name is tert-butyl N-[3-[(1S,3S)-3-(aminomethyl)-2,2-dimethylcyclopropyl]-4-chlorophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(1S,3S)-3-(aminomethyl)-2,2-dimethylcyclopropyl]-4-chlorophenyl]carbamate
PubChem CID178199326
Molecular FormulaC17H25ClN2O2
Molecular Weight324.85 g/mol
Exact Mass324.16
IUPAC Nametert-butyl N-[3-[(1S,3S)-3-(aminomethyl)-2,2-dimethylcyclopropyl]-4-chlorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Cl)c([C@H]2[C@H](CN)C2(C)C)c1
InChIInChI=1S/C17H25ClN2O2/c1-16(2,3)22-15(21)20-10-6-7-13(18)11(8-10)14-12(9-19)17(14,4)5/h6-8,12,14H,9,19H2,1-5H3,(H,20,21)/t12-,14-/m0/s1
InChIKeyACOVSNOLKXREDV-JSGCOSHPSA-N
XLogP4.39
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.85
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[3-[(1S,3S)-3-(aminomethyl)-2,2-dimethylcyclopropyl]-4-chlorophenyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[3-[(1S,3S)-3-amino-2,2-dimethylcyclopropyl]-4-fluorophenyl]carbamate
CID 178197079
tert-butyl N-[4-(aminomethyl)-3-chlorophenyl]carbamate
CID 22467470
tert-butyl N-[5-[(1S,3S)-3-(aminomethyl)-2,2-dimethylcyclopropyl]-2-hydroxyphenyl]carbamate
CID 178195072
[2-chloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl methanesulfonate
CID 22600111
tert-butyl N-(3-chloro-4-iodophenyl)carbamate;3-chloro-4-iodoaniline
CID 162105379
tert-butyl N-[4-chloro-3-(diethylcarbamoyl)phenyl]carbamate
CID 46831746
tert-butyl N-[4-acetamido-3-(trifluoromethyl)phenyl]carbamate
CID 56827231
tert-butyl N-[3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-chlorophenyl]carbamate
CID 168603882
tert-butyl N-[3-(hydroxymethyl)-4-methylphenyl]carbamate
CID 58614987
tert-butyl N-(3-cyclopropyl-4-fluorophenyl)carbamate
CID 130848962
tert-butyl N-[4-carbonochloridoyl-3-(trifluoromethyl)phenyl]carbamate
CID 134284184
tert-butyl N-[4-chloro-3-(2-propoxyethoxy)phenyl]carbamate
CID 163546426

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(1S,3S)-3-(aminomethyl)-2,2-dimethylcyclopropyl]-4-chlorophenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(1S,3S)-3-(aminomethyl)-2,2-dimethylcyclopropyl]-4-chlorophenyl]carbamate (CID 178199326) is tert-butyl N-[3-[(1S,3S)-3-(aminomethyl)-2,2-dimethylcyclopropyl]-4-chlorophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(1S,3S)-3-(aminomethyl)-2,2-dimethylcyclopropyl]-4-chlorophenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(1S,3S)-3-(aminomethyl)-2,2-dimethylcyclopropyl]-4-chlorophenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(Cl)c([C@H]2[C@H](CN)C2(C)C)c1.
What is the InChIKey of tert-butyl N-[3-[(1S,3S)-3-(aminomethyl)-2,2-dimethylcyclopropyl]-4-chlorophenyl]carbamate?
The InChIKey is ACOVSNOLKXREDV-JSGCOSHPSA-N. The full InChI is InChI=1S/C17H25ClN2O2/c1-16(2,3)22-15(21)20-10-6-7-13(18)11(8-10)14-12(9-19)17(14,4)5/h6-8,12,14H,9,19H2,1-5H3,(H,20,21)/t12-,14-/m0/s1.
What are the key properties of tert-butyl N-[3-[(1S,3S)-3-(aminomethyl)-2,2-dimethylcyclopropyl]-4-chlorophenyl]carbamate?
tert-butyl N-[3-[(1S,3S)-3-(aminomethyl)-2,2-dimethylcyclopropyl]-4-chlorophenyl]carbamate has a molecular weight of 324.85 g/mol, XLogP of 4.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(1S,3S)-3-(aminomethyl)-2,2-dimethylcyclopropyl]-4-chlorophenyl]carbamate is sourced from PubChem (CID 178199326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).