(2R)-2-[(3-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate

C17H21BrNO4- — CID 7145394

IUPAC(2R)-2-[(3-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@]1(Cc1cccc(Br)c1)C(=O)[O-]
InChIInChI=1S/C17H22BrNO4/c1-16(2,3)23-15(22)19-9-5-8-17(19,14(20)21)11-12-6-4-7-13(18)10-12/h4,6-7,10H,5,8-9,11H2,1-3H3,(H,20,21)/p-1/t17-/m1/s1
InChIKeyDSGWYYBWPWHDEU-QGZVFWFLSA-M
MW383.26 g/mol
LogP2.51
Rot. Bonds3

About (2R)-2-[(3-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate

(2R)-2-[(3-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate (PubChem CID 7145394) has the molecular formula C17H21BrNO4- and a molecular weight of 383.26 g/mol. Its IUPAC name is (2R)-2-[(3-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2R)-2-[(3-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate
PubChem CID7145394
Molecular FormulaC17H21BrNO4-
Molecular Weight383.26 g/mol
Exact Mass382.07
IUPAC Name(2R)-2-[(3-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@]1(Cc1cccc(Br)c1)C(=O)[O-]
InChIInChI=1S/C17H22BrNO4/c1-16(2,3)23-15(22)19-9-5-8-17(19,14(20)21)11-12-6-4-7-13(18)10-12/h4,6-7,10H,5,8-9,11H2,1-3H3,(H,20,21)/p-1/t17-/m1/s1
InChIKeyDSGWYYBWPWHDEU-QGZVFWFLSA-M
XLogP2.51
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.26
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(4-tert-butylphenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate
CID 7145572
(2R)-2-[(2-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate
CID 6950565
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
CID 7145493
2-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 152697309
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(pyridin-3-ylmethyl)pyrrolidine-2-carboxylic acid
CID 7135694
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enylpyrrolidine-2-carboxylate
CID 6950456
2-[(2-methylphenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 53398120
1-O-tert-butyl 2-O-methyl 2-(3-phenoxypropyl)pyrrolidine-1,2-dicarboxylate
CID 113345952
tert-butyl 2-(methylcarbamoyl)-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 123270754
tert-butyl 4-[(3-bromophenyl)methylcarbamoyl]piperazine-1-carboxylate
CID 60601996
tert-butyl (3R)-3-[(3-bromophenyl)methylamino]piperidine-1-carboxylate
CID 53256485
(3R)-3-[(3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 124673216

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of (2R)-2-[(3-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate (CID 7145394) is (2R)-2-[(3-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for (2R)-2-[(3-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for (2R)-2-[(3-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@]1(Cc1cccc(Br)c1)C(=O)[O-].
What is the InChIKey of (2R)-2-[(3-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate?
The InChIKey is DSGWYYBWPWHDEU-QGZVFWFLSA-M. The full InChI is InChI=1S/C17H22BrNO4/c1-16(2,3)23-15(22)19-9-5-8-17(19,14(20)21)11-12-6-4-7-13(18)10-12/h4,6-7,10H,5,8-9,11H2,1-3H3,(H,20,21)/p-1/t17-/m1/s1.
What are the key properties of (2R)-2-[(3-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate?
(2R)-2-[(3-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate has a molecular weight of 383.26 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 7145394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).