[4-(1-benzylpyrrolidin-3-yl)phenyl]methyl-tert-butylcarbamic acid

C23H30N2O2 — CID 54099067

IUPAC[4-(1-benzylpyrrolidin-3-yl)phenyl]methyl-tert-butylcarbamic acid
SMILESCC(C)(C)N(Cc1ccc(C2CCN(Cc3ccccc3)C2)cc1)C(=O)O
InChIInChI=1S/C23H30N2O2/c1-23(2,3)25(22(26)27)16-19-9-11-20(12-10-19)21-13-14-24(17-21)15-18-7-5-4-6-8-18/h4-12,21H,13-17H2,1-3H3,(H,26,27)
InChIKeyMZGFXJFMIWXUAO-UHFFFAOYSA-N
MW366.51 g/mol
LogP4.95
Rot. Bonds5

About [4-(1-benzylpyrrolidin-3-yl)phenyl]methyl-tert-butylcarbamic acid

[4-(1-benzylpyrrolidin-3-yl)phenyl]methyl-tert-butylcarbamic acid (PubChem CID 54099067) has the molecular formula C23H30N2O2 and a molecular weight of 366.51 g/mol. Its IUPAC name is [4-(1-benzylpyrrolidin-3-yl)phenyl]methyl-tert-butylcarbamic acid.

Molecular Properties

Compound Name[4-(1-benzylpyrrolidin-3-yl)phenyl]methyl-tert-butylcarbamic acid
PubChem CID54099067
Molecular FormulaC23H30N2O2
Molecular Weight366.51 g/mol
Exact Mass366.23
IUPAC Name[4-(1-benzylpyrrolidin-3-yl)phenyl]methyl-tert-butylcarbamic acid
SMILESCC(C)(C)N(Cc1ccc(C2CCN(Cc3ccccc3)C2)cc1)C(=O)O
InChIInChI=1S/C23H30N2O2/c1-23(2,3)25(22(26)27)16-19-9-11-20(12-10-19)21-13-14-24(17-21)15-18-7-5-4-6-8-18/h4-12,21H,13-17H2,1-3H3,(H,26,27)
InChIKeyMZGFXJFMIWXUAO-UHFFFAOYSA-N
XLogP4.95
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1-benzyl-4-methylpiperidin-3-yl)methyl-tert-butylcarbamic acid
CID 67241240
4-(1-benzylpiperidin-4-yl)benzoic acid
CID 125492559
1-benzyl-3-[4-(methylsulfanylmethyl)phenyl]pyrrolidine
CID 166966394
4-[(4-phenylpiperidin-1-yl)methyl]benzoic acid;hydrochloride
CID 146018012
4-(1-benzylpyrrolidin-3-yl)pyridine
CID 11085844
1-[(4-fluorophenyl)methyl]-3-phenylpyrrolidine
CID 60603464
4-[(3S)-1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]benzoic acid
CID 95725305
4-[[3-[benzyl(methyl)amino]azetidin-1-yl]methyl]benzoic acid
CID 122035291
tert-butyl (3R)-1-benzylpyrrolidine-3-carboxylate
CID 53487886
2-chloro-4-[(3-phenylpyrrolidin-1-yl)methyl]phenol
CID 82986596
N-[(3S)-1-benzylpyrrolidin-3-yl]-2,2-dimethylpropanamide
CID 94785030
N-benzyl-N-tert-butyl-2-piperazin-1-ylacetamide
CID 54773454

Frequently Asked Questions

What is the IUPAC name of [4-(1-benzylpyrrolidin-3-yl)phenyl]methyl-tert-butylcarbamic acid?
The IUPAC name of [4-(1-benzylpyrrolidin-3-yl)phenyl]methyl-tert-butylcarbamic acid (CID 54099067) is [4-(1-benzylpyrrolidin-3-yl)phenyl]methyl-tert-butylcarbamic acid.
What is the SMILES notation for [4-(1-benzylpyrrolidin-3-yl)phenyl]methyl-tert-butylcarbamic acid?
The canonical SMILES for [4-(1-benzylpyrrolidin-3-yl)phenyl]methyl-tert-butylcarbamic acid is CC(C)(C)N(Cc1ccc(C2CCN(Cc3ccccc3)C2)cc1)C(=O)O.
What is the InChIKey of [4-(1-benzylpyrrolidin-3-yl)phenyl]methyl-tert-butylcarbamic acid?
The InChIKey is MZGFXJFMIWXUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O2/c1-23(2,3)25(22(26)27)16-19-9-11-20(12-10-19)21-13-14-24(17-21)15-18-7-5-4-6-8-18/h4-12,21H,13-17H2,1-3H3,(H,26,27).
What are the key properties of [4-(1-benzylpyrrolidin-3-yl)phenyl]methyl-tert-butylcarbamic acid?
[4-(1-benzylpyrrolidin-3-yl)phenyl]methyl-tert-butylcarbamic acid has a molecular weight of 366.51 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-benzylpyrrolidin-3-yl)phenyl]methyl-tert-butylcarbamic acid is sourced from PubChem (CID 54099067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).