(3S,4R)-1-benzyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylic acid

C18H26N2O4 — CID 130624108

IUPAC(3S,4R)-1-benzyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)NC[C@@H]1CN(Cc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C18H26N2O4/c1-18(2,3)24-17(23)19-9-14-11-20(12-15(14)16(21)22)10-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3,(H,19,23)(H,21,22)/t14-,15-/m1/s1
InChIKeyWTUJEDVMNMOZDO-HUUCEWRRSA-N
MW334.42 g/mol
LogP2.34
Rot. Bonds5

About (3S,4R)-1-benzyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylic acid

(3S,4R)-1-benzyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 130624108) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is (3S,4R)-1-benzyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-benzyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylic acid
PubChem CID130624108
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name(3S,4R)-1-benzyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)NC[C@@H]1CN(Cc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C18H26N2O4/c1-18(2,3)24-17(23)19-9-14-11-20(12-15(14)16(21)22)10-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3,(H,19,23)(H,21,22)/t14-,15-/m1/s1
InChIKeyWTUJEDVMNMOZDO-HUUCEWRRSA-N
XLogP2.34
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,4R)-1-benzyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

3-(Benzyl(methyl)amino)-2-(((tert-butoxy)carbonyl)amino)propanoic acid
CID 14291858
4-[Benzyl(tert-butoxycarbonyl)amino]butanoic acid
CID 22507600
(3S,4S)-4-(benzylamino)-1-(diisopropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 5278244
(3R,4S)-1-benzyl-4-[2-(dimethylamino)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 46201145
(3R,4S)-1-benzyl-4-(butylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 46201146
Tert-butyl 3-(benzylcarbamoyl)pyrrolidine-1-carboxylate
CID 72004274
(3S,4R)-1-benzyl-4-{[(3,5-difluorobenzyl)amino]carbonyl}tetrahydro-1H-pyrrole-3-carboxylic acid
CID 91923591
(3S,4R)-4-[(2,4-difluorophenyl)methylcarbamoyl]-1-propan-2-ylpyrrolidine-3-carboxylic acid
CID 110203766
1-Benzyl-4-{[(4-fluorophenyl)methyl]carbamoyl}pyrrolidine-3-carboxylic acid
CID 110203770
1-Benzyl-4-{[(2-fluorophenyl)methyl]carbamoyl}pyrrolidine-3-carboxylic acid
CID 110203777
4-[4-(3-Benzyl-5-methyl-2-oxo-1,3-oxazolidin-5-yl)piperidin-1-yl]butanoic acid
CID 118740169
(2S)-3-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 124561738

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-benzyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-benzyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylic acid (CID 130624108) is (3S,4R)-1-benzyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-benzyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-benzyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylic acid is CC(C)(C)OC(=O)NC[C@@H]1CN(Cc2ccccc2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4R)-1-benzyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is WTUJEDVMNMOZDO-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-18(2,3)24-17(23)19-9-14-11-20(12-15(14)16(21)22)10-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3,(H,19,23)(H,21,22)/t14-,15-/m1/s1.
What are the key properties of (3S,4R)-1-benzyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylic acid?
(3S,4R)-1-benzyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 334.42 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-benzyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 130624108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).