tert-butyl N-[(3R)-1-(4-chlorophenyl)pyrrolidin-3-yl]carbamate

C15H21ClN2O2 — CID 178166297

IUPACtert-butyl N-[(3R)-1-(4-chlorophenyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(c2ccc(Cl)cc2)C1
InChIInChI=1S/C15H21ClN2O2/c1-15(2,3)20-14(19)17-12-8-9-18(10-12)13-6-4-11(16)5-7-13/h4-7,12H,8-10H2,1-3H3,(H,17,19)/t12-/m1/s1
InChIKeyAOUOPUIMPNPPLK-GFCCVEGCSA-N
MW296.80 g/mol
LogP3.44
Rot. Bonds2

About tert-butyl N-[(3R)-1-(4-chlorophenyl)pyrrolidin-3-yl]carbamate

tert-butyl N-[(3R)-1-(4-chlorophenyl)pyrrolidin-3-yl]carbamate (PubChem CID 178166297) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-(4-chlorophenyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-(4-chlorophenyl)pyrrolidin-3-yl]carbamate
PubChem CID178166297
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC Nametert-butyl N-[(3R)-1-(4-chlorophenyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(c2ccc(Cl)cc2)C1
InChIInChI=1S/C15H21ClN2O2/c1-15(2,3)20-14(19)17-12-8-9-18(10-12)13-6-4-11(16)5-7-13/h4-7,12H,8-10H2,1-3H3,(H,17,19)/t12-/m1/s1
InChIKeyAOUOPUIMPNPPLK-GFCCVEGCSA-N
XLogP3.44
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[1-(4-hydroxyphenyl)pyrrolidin-3-yl]carbamate
CID 142553553
tert-butyl N-[1-(4-formylphenyl)pyrrolidin-3-yl]carbamate
CID 91755325
tert-butyl N-[1-[4-(aminomethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 44607634
tert-butyl N-[(3S)-1-[4-(aminomethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 34178229
tert-butyl N-[1-(2-chloro-4-pyridinyl)pyrrolidin-3-yl]carbamate
CID 121204853
tert-butyl N-[[4-[[1-(4-chlorophenyl)pyrrolidin-3-yl]carbamoyl]phenyl]methyl]carbamate
CID 166200909
tert-butyl N-[(3S)-1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 133400783
4-chloro-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoic acid
CID 146361460
tert-butyl N-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 18426224
tert-butyl N-[(3S)-1-(4-chloro-2-cyanophenyl)pyrrolidin-3-yl]carbamate
CID 133380847
tert-butyl N-[(3S)-1-pyridin-3-ylpyrrolidin-3-yl]carbamate
CID 131747678
tert-butyl N-[(3R)-1-(4-formylphenyl)piperidin-3-yl]carbamate
CID 124678829

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-(4-chlorophenyl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-(4-chlorophenyl)pyrrolidin-3-yl]carbamate (CID 178166297) is tert-butyl N-[(3R)-1-(4-chlorophenyl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-(4-chlorophenyl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-(4-chlorophenyl)pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCN(c2ccc(Cl)cc2)C1.
What is the InChIKey of tert-butyl N-[(3R)-1-(4-chlorophenyl)pyrrolidin-3-yl]carbamate?
The InChIKey is AOUOPUIMPNPPLK-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H21ClN2O2/c1-15(2,3)20-14(19)17-12-8-9-18(10-12)13-6-4-11(16)5-7-13/h4-7,12H,8-10H2,1-3H3,(H,17,19)/t12-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-(4-chlorophenyl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-(4-chlorophenyl)pyrrolidin-3-yl]carbamate has a molecular weight of 296.80 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-(4-chlorophenyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 178166297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).