2-(hydroxymethyl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylic acid

C12H22N2O5 — CID 68629420

IUPAC2-(hydroxymethyl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NCC1CC(CO)N(C(=O)O)C1
InChIInChI=1S/C12H22N2O5/c1-12(2,3)19-10(16)13-5-8-4-9(7-15)14(6-8)11(17)18/h8-9,15H,4-7H2,1-3H3,(H,13,16)(H,17,18)
InChIKeyUTVNOPBKPNJIFO-UHFFFAOYSA-N
MW274.32 g/mol
LogP0.87
Rot. Bonds3

About 2-(hydroxymethyl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylic acid

2-(hydroxymethyl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylic acid (PubChem CID 68629420) has the molecular formula C12H22N2O5 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-(hydroxymethyl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-(hydroxymethyl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylic acid
PubChem CID68629420
Molecular FormulaC12H22N2O5
Molecular Weight274.32 g/mol
Exact Mass274.15
IUPAC Name2-(hydroxymethyl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NCC1CC(CO)N(C(=O)O)C1
InChIInChI=1S/C12H22N2O5/c1-12(2,3)19-10(16)13-5-8-4-9(7-15)14(6-8)11(17)18/h8-9,15H,4-7H2,1-3H3,(H,13,16)(H,17,18)
InChIKeyUTVNOPBKPNJIFO-UHFFFAOYSA-N
XLogP0.87
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-(hydroxymethyl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
tert-butyl N-(cyclobutylmethyl)carbamate
CID 23087339
tert-butyl N-[(1-ethylsulfonylpiperidin-4-yl)methyl]carbamate
CID 53256443
tert-butyl N-[[4-(1-hydroxyethyl)cyclohexyl]methyl]carbamate
CID 22106811
tert-butyl (2S,4R)-2-(hydroxymethyl)-4-propylpyrrolidine-1-carboxylate
CID 11085987
tert-butyl N-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]carbamate
CID 70878490
(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid
CID 138731797
tert-butyl N-[(3-aminooxycyclobutyl)methyl]carbamate
CID 22408679
acetic acid;tert-butyl N-(cyclohexylmethyl)carbamate
CID 18446943
tert-butyl (2R)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 54350495
2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]acetic acid
CID 66566396
tert-butyl N-[[1-(2-hydroxyethyl)pyrrolidin-3-yl]methyl]carbamate
CID 66565988

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-(hydroxymethyl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylic acid (CID 68629420) is 2-(hydroxymethyl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-(hydroxymethyl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-(hydroxymethyl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylic acid is CC(C)(C)OC(=O)NCC1CC(CO)N(C(=O)O)C1.
What is the InChIKey of 2-(hydroxymethyl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is UTVNOPBKPNJIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5/c1-12(2,3)19-10(16)13-5-8-4-9(7-15)14(6-8)11(17)18/h8-9,15H,4-7H2,1-3H3,(H,13,16)(H,17,18).
What are the key properties of 2-(hydroxymethyl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylic acid?
2-(hydroxymethyl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 274.32 g/mol, XLogP of 0.87, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 68629420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).