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

C16H23ClN2O2 — CID 75993992

IUPACtert-butyl N-[1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(Cc2cccc(Cl)c2)C1
InChIInChI=1S/C16H23ClN2O2/c1-16(2,3)21-15(20)18-14-7-8-19(11-14)10-12-5-4-6-13(17)9-12/h4-6,9,14H,7-8,10-11H2,1-3H3,(H,18,20)
InChIKeyXCTBVQRSGNTTDV-UHFFFAOYSA-N
MW310.82 g/mol
LogP3.44
Rot. Bonds3

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

tert-butyl N-[1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]carbamate (PubChem CID 75993992) has the molecular formula C16H23ClN2O2 and a molecular weight of 310.82 g/mol. Its IUPAC name is tert-butyl N-[1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]carbamate
PubChem CID75993992
Molecular FormulaC16H23ClN2O2
Molecular Weight310.82 g/mol
Exact Mass310.14
IUPAC Nametert-butyl N-[1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(Cc2cccc(Cl)c2)C1
InChIInChI=1S/C16H23ClN2O2/c1-16(2,3)21-15(20)18-14-7-8-19(11-14)10-12-5-4-6-13(17)9-12/h4-6,9,14H,7-8,10-11H2,1-3H3,(H,18,20)
InChIKeyXCTBVQRSGNTTDV-UHFFFAOYSA-N
XLogP3.44
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.82
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(3R)-1-benzylpyrrolidin-3-yl]carbamate
CID 10286119
tert-butyl N-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 18426224
tert-butyl N-[1-[[4-(aminomethyl)phenyl]methyl]pyrrolidin-3-yl]carbamate
CID 175191930
tert-butyl N-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 75994006
tert-butyl N-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 21034112
tert-butyl N-[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]carbamate
CID 75480519
tert-butyl N-[(3S)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 53256445
tert-butyl N-[1-[(4-fluoro-3-iodophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 176507965
tert-butyl N-[(3R)-1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]carbamate
CID 71629138
tert-butyl N-[(3R)-1-[(4-benzoylphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 141133499
tert-butyl N-[(3R)-1-[(4-ethoxyphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 90686359
tert-butyl N-[1-(1-benzylpiperidin-4-yl)pyrrolidin-3-yl]carbamate
CID 90708252

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]carbamate (CID 75993992) is tert-butyl N-[1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(Cc2cccc(Cl)c2)C1.
What is the InChIKey of tert-butyl N-[1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]carbamate?
The InChIKey is XCTBVQRSGNTTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O2/c1-16(2,3)21-15(20)18-14-7-8-19(11-14)10-12-5-4-6-13(17)9-12/h4-6,9,14H,7-8,10-11H2,1-3H3,(H,18,20).
What are the key properties of tert-butyl N-[1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]carbamate has a molecular weight of 310.82 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 75993992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).