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

C23H28N2O3 — CID 141133499

IUPACtert-butyl N-[(3R)-1-[(4-benzoylphenyl)methyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(Cc2ccc(C(=O)c3ccccc3)cc2)C1
InChIInChI=1S/C23H28N2O3/c1-23(2,3)28-22(27)24-20-13-14-25(16-20)15-17-9-11-19(12-10-17)21(26)18-7-5-4-6-8-18/h4-12,20H,13-16H2,1-3H3,(H,24,27)/t20-/m1/s1
InChIKeyZXNYPSONMIXEOS-HXUWFJFHSA-N
MW380.49 g/mol
LogP4.02
Rot. Bonds5

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

tert-butyl N-[(3R)-1-[(4-benzoylphenyl)methyl]pyrrolidin-3-yl]carbamate (PubChem CID 141133499) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[(4-benzoylphenyl)methyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[(4-benzoylphenyl)methyl]pyrrolidin-3-yl]carbamate
PubChem CID141133499
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Nametert-butyl N-[(3R)-1-[(4-benzoylphenyl)methyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(Cc2ccc(C(=O)c3ccccc3)cc2)C1
InChIInChI=1S/C23H28N2O3/c1-23(2,3)28-22(27)24-20-13-14-25(16-20)15-17-9-11-19(12-10-17)21(26)18-7-5-4-6-8-18/h4-12,20H,13-16H2,1-3H3,(H,24,27)/t20-/m1/s1
InChIKeyZXNYPSONMIXEOS-HXUWFJFHSA-N
XLogP4.02
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(3R)-1-benzylpyrrolidin-3-yl]carbamate
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tert-butyl N-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]carbamate
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tert-butyl N-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]carbamate
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tert-butyl N-[1-[[4-(aminomethyl)phenyl]methyl]pyrrolidin-3-yl]carbamate
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tert-butyl N-[(3S)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]carbamate
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tert-butyl N-[(3R)-1-[(4-ethoxyphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 90686359
tert-butyl N-[(3R)-1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]carbamate
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tert-butyl N-[1-(1-benzylpiperidin-4-yl)pyrrolidin-3-yl]carbamate
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tert-butyl N-[(3R)-1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 53256253
tert-butyl N-[1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 75993992
tert-butyl N-[1-[[4-[(E)-2-phenylethenyl]phenyl]methyl]piperidin-4-yl]carbamate
CID 129121860

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[(4-benzoylphenyl)methyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[(4-benzoylphenyl)methyl]pyrrolidin-3-yl]carbamate (CID 141133499) is tert-butyl N-[(3R)-1-[(4-benzoylphenyl)methyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[(4-benzoylphenyl)methyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[(4-benzoylphenyl)methyl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCN(Cc2ccc(C(=O)c3ccccc3)cc2)C1.
What is the InChIKey of tert-butyl N-[(3R)-1-[(4-benzoylphenyl)methyl]pyrrolidin-3-yl]carbamate?
The InChIKey is ZXNYPSONMIXEOS-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-23(2,3)28-22(27)24-20-13-14-25(16-20)15-17-9-11-19(12-10-17)21(26)18-7-5-4-6-8-18/h4-12,20H,13-16H2,1-3H3,(H,24,27)/t20-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[(4-benzoylphenyl)methyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[(4-benzoylphenyl)methyl]pyrrolidin-3-yl]carbamate has a molecular weight of 380.49 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[(4-benzoylphenyl)methyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 141133499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).