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

C21H31N3O4 — CID 6559132

IUPAC(3R,4S)-1-benzyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN([C@@H]2CN(Cc3ccccc3)C[C@H]2C(=O)O)CC1
InChIInChI=1S/C21H31N3O4/c1-21(2,3)28-20(27)24-11-9-23(10-12-24)18-15-22(14-17(18)19(25)26)13-16-7-5-4-6-8-16/h4-8,17-18H,9-15H2,1-3H3,(H,25,26)/t17-,18-/m1/s1
InChIKeyJPCXKYQVYCOKAQ-QZTJIDSGSA-N
MW389.50 g/mol
LogP2.12
Rot. Bonds4

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

(3R,4S)-1-benzyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrrolidine-3-carboxylic acid (PubChem CID 6559132) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is (3R,4S)-1-benzyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-benzyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrrolidine-3-carboxylic acid
PubChem CID6559132
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Name(3R,4S)-1-benzyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN([C@@H]2CN(Cc3ccccc3)C[C@H]2C(=O)O)CC1
InChIInChI=1S/C21H31N3O4/c1-21(2,3)28-20(27)24-11-9-23(10-12-24)18-15-22(14-17(18)19(25)26)13-16-7-5-4-6-8-16/h4-8,17-18H,9-15H2,1-3H3,(H,25,26)/t17-,18-/m1/s1
InChIKeyJPCXKYQVYCOKAQ-QZTJIDSGSA-N
XLogP2.12
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

tert-butyl 8-benzyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate
CID 118992843
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
1-[(3R,4R)-4-acetyl-1-benzylpyrrolidin-3-yl]ethanone;tert-butyl (3R,4R)-3,4-diacetylpyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 123317563
tert-butyl (3R,4S)-4-(4-benzylpiperazin-1-yl)-3-fluoropiperidine-1-carboxylate
CID 172617143
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
tert-butyl 7-benzyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 22490279
tert-butyl (5R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 135043490
tert-butyl 7-benzyl-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 137480477
1-benzyl-4-(oxiran-2-ylmethyl)piperazine;tert-butyl 4-[[(2R)-oxiran-2-yl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[(2S)-oxiran-2-yl]methyl]piperazine-1-carboxylate
CID 162093715
(2S,4S)-4-(4-benzylpiperazin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 129319696
tert-butyl 4-benzyl-6-oxo-1,4-diazepane-1-carboxylate
CID 170905720
tert-butyl 4-[4-[(3S,4R)-1-benzyl-4-(dimethylamino)pyrrolidin-3-yl]phenyl]piperazine-1-carboxylate
CID 163403918

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-benzyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-1-benzyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrrolidine-3-carboxylic acid (CID 6559132) is (3R,4S)-1-benzyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-benzyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-1-benzyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrrolidine-3-carboxylic acid is CC(C)(C)OC(=O)N1CCN([C@@H]2CN(Cc3ccccc3)C[C@H]2C(=O)O)CC1.
What is the InChIKey of (3R,4S)-1-benzyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrrolidine-3-carboxylic acid?
The InChIKey is JPCXKYQVYCOKAQ-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-21(2,3)28-20(27)24-11-9-23(10-12-24)18-15-22(14-17(18)19(25)26)13-16-7-5-4-6-8-16/h4-8,17-18H,9-15H2,1-3H3,(H,25,26)/t17-,18-/m1/s1.
What are the key properties of (3R,4S)-1-benzyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrrolidine-3-carboxylic acid?
(3R,4S)-1-benzyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 389.50 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-benzyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 6559132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).