tert-butyl N-[(3S)-1-(4-chloro-2-cyanophenyl)pyrrolidin-3-yl]carbamate

C16H20ClN3O2 — CID 133380847

IUPACtert-butyl N-[(3S)-1-(4-chloro-2-cyanophenyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(c2ccc(Cl)cc2C#N)C1
InChIInChI=1S/C16H20ClN3O2/c1-16(2,3)22-15(21)19-13-6-7-20(10-13)14-5-4-12(17)8-11(14)9-18/h4-5,8,13H,6-7,10H2,1-3H3,(H,19,21)/t13-/m0/s1
InChIKeyBPOWHGRJXDADSI-ZDUSSCGKSA-N
MW321.81 g/mol
LogP3.32
Rot. Bonds2

About tert-butyl N-[(3S)-1-(4-chloro-2-cyanophenyl)pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-1-(4-chloro-2-cyanophenyl)pyrrolidin-3-yl]carbamate (PubChem CID 133380847) has the molecular formula C16H20ClN3O2 and a molecular weight of 321.81 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-(4-chloro-2-cyanophenyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-(4-chloro-2-cyanophenyl)pyrrolidin-3-yl]carbamate
PubChem CID133380847
Molecular FormulaC16H20ClN3O2
Molecular Weight321.81 g/mol
Exact Mass321.12
IUPAC Nametert-butyl N-[(3S)-1-(4-chloro-2-cyanophenyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(c2ccc(Cl)cc2C#N)C1
InChIInChI=1S/C16H20ClN3O2/c1-16(2,3)22-15(21)19-13-6-7-20(10-13)14-5-4-12(17)8-11(14)9-18/h4-5,8,13H,6-7,10H2,1-3H3,(H,19,21)/t13-/m0/s1
InChIKeyBPOWHGRJXDADSI-ZDUSSCGKSA-N
XLogP3.32
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 77496342
N-[1-(4-chloro-2-cyanophenyl)pyrrolidin-3-yl]acetamide
CID 113402290
tert-butyl N-[1-[2-cyano-4-(4-fluorophenyl)phenyl]pyrrolidin-3-yl]carbamate
CID 77496326
4-chloro-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoic acid
CID 146361460
tert-butyl N-[1-[[1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamate
CID 77496359
tert-butyl N-[(3S)-1-(2-chloro-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 133316274
tert-butyl N-[(3R)-1-(3-cyano-2-fluorophenyl)pyrrolidin-3-yl]carbamate
CID 168826976
tert-butyl N-[(3R)-1-(4-chlorophenyl)pyrrolidin-3-yl]carbamate
CID 178166297
tert-butyl N-[1-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 175141152
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-nitrobenzoic acid
CID 53337846
tert-butyl N-[1-(3-cyanoquinolin-2-yl)pyrrolidin-3-yl]carbamate
CID 77496249
tert-butyl N-[1-(5-chloro-2-nitrophenyl)piperidin-4-yl]carbamate
CID 100611829

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-(4-chloro-2-cyanophenyl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-(4-chloro-2-cyanophenyl)pyrrolidin-3-yl]carbamate (CID 133380847) is tert-butyl N-[(3S)-1-(4-chloro-2-cyanophenyl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-(4-chloro-2-cyanophenyl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-(4-chloro-2-cyanophenyl)pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCN(c2ccc(Cl)cc2C#N)C1.
What is the InChIKey of tert-butyl N-[(3S)-1-(4-chloro-2-cyanophenyl)pyrrolidin-3-yl]carbamate?
The InChIKey is BPOWHGRJXDADSI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20ClN3O2/c1-16(2,3)22-15(21)19-13-6-7-20(10-13)14-5-4-12(17)8-11(14)9-18/h4-5,8,13H,6-7,10H2,1-3H3,(H,19,21)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-(4-chloro-2-cyanophenyl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-(4-chloro-2-cyanophenyl)pyrrolidin-3-yl]carbamate has a molecular weight of 321.81 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-(4-chloro-2-cyanophenyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 133380847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).