(2R,4S)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpyrrolidine-1-carboxylic acid

C18H26N2O4 — CID 57173006

IUPAC(2R,4S)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpyrrolidine-1-carboxylic acid
SMILESC[C@@H]1C[C@H](N(Cc2ccccc2)C(=O)OC(C)(C)C)CN1C(=O)O
InChIInChI=1S/C18H26N2O4/c1-13-10-15(12-19(13)16(21)22)20(17(23)24-18(2,3)4)11-14-8-6-5-7-9-14/h5-9,13,15H,10-12H2,1-4H3,(H,21,22)/t13-,15+/m1/s1
InChIKeyPZVDDOWAOFCQJR-HIFRSBDPSA-N
MW334.42 g/mol
LogP3.56
Rot. Bonds3

About (2R,4S)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpyrrolidine-1-carboxylic acid

(2R,4S)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpyrrolidine-1-carboxylic acid (PubChem CID 57173006) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is (2R,4S)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpyrrolidine-1-carboxylic acid
PubChem CID57173006
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name(2R,4S)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpyrrolidine-1-carboxylic acid
SMILESC[C@@H]1C[C@H](N(Cc2ccccc2)C(=O)OC(C)(C)C)CN1C(=O)O
InChIInChI=1S/C18H26N2O4/c1-13-10-15(12-19(13)16(21)22)20(17(23)24-18(2,3)4)11-14-8-6-5-7-9-14/h5-9,13,15H,10-12H2,1-4H3,(H,21,22)/t13-,15+/m1/s1
InChIKeyPZVDDOWAOFCQJR-HIFRSBDPSA-N
XLogP3.56
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-benzyl-N-(3-ethylcyclobutyl)carbamate
CID 163452966
2-O-methyl 1-O-prop-2-enyl (2S,4R)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1,2-dicarboxylate
CID 170539644
tert-butyl N-benzyl-N-piperidin-3-ylcarbamate
CID 54456558
tert-butyl N-[(4-aminophenyl)methyl]-N-(2,3-dihydro-1H-inden-2-yl)carbamate
CID 59663104
tert-butyl N-benzyl-N-[5-(benzylamino)-1,1-dioxothian-3-yl]carbamate
CID 168885821
tert-butyl N-benzyl-N-(1-benzyl-4-phenylpyrrolidin-3-yl)carbamate
CID 90406341
(2S,4R)-4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1,2-dicarboxylic acid
CID 170451433
benzyl-[(3R)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-3-yl]carbamic acid
CID 135311122
tert-butyl N-benzyl-N-(2-hydroxypropan-2-yl)carbamate
CID 139793857
tert-butyl N-[(4-aminophenyl)methyl]-N-piperidin-4-ylcarbamate
CID 175016181
tert-butyl N-benzyl-N-[(3S,4S)-4-methoxypiperidin-3-yl]carbamate
CID 67080607
tert-butyl N-benzyl-N-(bromomethyl)carbamate
CID 175490279

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpyrrolidine-1-carboxylic acid?
The IUPAC name of (2R,4S)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpyrrolidine-1-carboxylic acid (CID 57173006) is (2R,4S)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R,4S)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R,4S)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpyrrolidine-1-carboxylic acid is C[C@@H]1C[C@H](N(Cc2ccccc2)C(=O)OC(C)(C)C)CN1C(=O)O.
What is the InChIKey of (2R,4S)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpyrrolidine-1-carboxylic acid?
The InChIKey is PZVDDOWAOFCQJR-HIFRSBDPSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-13-10-15(12-19(13)16(21)22)20(17(23)24-18(2,3)4)11-14-8-6-5-7-9-14/h5-9,13,15H,10-12H2,1-4H3,(H,21,22)/t13-,15+/m1/s1.
What are the key properties of (2R,4S)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpyrrolidine-1-carboxylic acid?
(2R,4S)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpyrrolidine-1-carboxylic acid has a molecular weight of 334.42 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 57173006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).