3-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylic acid

C17H24N2O4 — CID 154499539

IUPAC3-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1(Cc2ccccc2)CCN(C(=O)O)C1
InChIInChI=1S/C17H24N2O4/c1-16(2,3)23-14(20)18-17(9-10-19(12-17)15(21)22)11-13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3,(H,18,20)(H,21,22)
InChIKeyKEUUMOSJYIKIKJ-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.88
Rot. Bonds3

About 3-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylic acid

3-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylic acid (PubChem CID 154499539) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is 3-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylic acid
PubChem CID154499539
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name3-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1(Cc2ccccc2)CCN(C(=O)O)C1
InChIInChI=1S/C17H24N2O4/c1-16(2,3)23-14(20)18-17(9-10-19(12-17)15(21)22)11-13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3,(H,18,20)(H,21,22)
InChIKeyKEUUMOSJYIKIKJ-UHFFFAOYSA-N
XLogP2.88
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3S)-3-(methoxymethyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 175984767
(3S)-3-(methoxymethyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid
CID 170433993
tert-butyl 4-benzyl-4-(methanesulfonamido)piperidine-1-carboxylate
CID 20664724
methyl 2-[1-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]acetate
CID 164729551
tert-butyl 4-benzyl-4-(hydroxymethyl)piperidine-1-carboxylate
CID 20664723
tert-butyl N-[1-(phenylmethoxymethyl)cyclopropyl]carbamate
CID 10934734
benzyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 19691286
tert-butyl 4-benzyl-4-(dimethylamino)piperidine-1-carboxylate
CID 170993454
tert-butyl N-[1-(2-phenylmethoxyethyl)cyclopropyl]carbamate
CID 118177257
tert-butyl 4-benzyl-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate
CID 143220733
tert-butyl 4-benzyl-4-methoxypiperidine-1-carboxylate
CID 22730796
1-O-tert-butyl 4-O-methyl 4-benzylpiperidine-1,4-dicarboxylate
CID 20664732

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylic acid?
The IUPAC name of 3-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylic acid (CID 154499539) is 3-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylic acid is CC(C)(C)OC(=O)NC1(Cc2ccccc2)CCN(C(=O)O)C1.
What is the InChIKey of 3-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylic acid?
The InChIKey is KEUUMOSJYIKIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-16(2,3)23-14(20)18-17(9-10-19(12-17)15(21)22)11-13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3,(H,18,20)(H,21,22).
What are the key properties of 3-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylic acid?
3-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylic acid has a molecular weight of 320.39 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 154499539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).