(2R,4R)-4-dimethylphosphoryl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C12H22NO5P — CID 139026626

IUPAC(2R,4R)-4-dimethylphosphoryl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](P(C)(C)=O)C[C@@H]1C(=O)O
InChIInChI=1S/C12H22NO5P/c1-12(2,3)18-11(16)13-7-8(19(4,5)17)6-9(13)10(14)15/h8-9H,6-7H2,1-5H3,(H,14,15)/t8-,9-/m1/s1
InChIKeyLBKMPXKWUWYUNC-RKDXNWHRSA-N
MW291.28 g/mol
LogP2.07
Rot. Bonds2

About (2R,4R)-4-dimethylphosphoryl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(2R,4R)-4-dimethylphosphoryl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 139026626) has the molecular formula C12H22NO5P and a molecular weight of 291.28 g/mol. Its IUPAC name is (2R,4R)-4-dimethylphosphoryl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-4-dimethylphosphoryl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID139026626
Molecular FormulaC12H22NO5P
Molecular Weight291.28 g/mol
Exact Mass291.12
IUPAC Name(2R,4R)-4-dimethylphosphoryl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](P(C)(C)=O)C[C@@H]1C(=O)O
InChIInChI=1S/C12H22NO5P/c1-12(2,3)18-11(16)13-7-8(19(4,5)17)6-9(13)10(14)15/h8-9H,6-7H2,1-5H3,(H,14,15)/t8-,9-/m1/s1
InChIKeyLBKMPXKWUWYUNC-RKDXNWHRSA-N
XLogP2.07
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridine-2-carboxylic acid
CID 53482071
(4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 66848111
(2S)-1-tert-butoxycarbonylaziridine-2-carboxylic acid;lithium salt
CID 156758166
(4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 24903603
(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-sulfanylpyrrolidine-2-carboxylic acid
CID 89321697
sodium;hydride;(4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 173126664
4-acetyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 139024027
ethane;(2S,4S)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 171535084
(2S)-4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 86723602
4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 67085688
ethane;(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid
CID 172626143
(2R,4R)-4-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 95180526

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-dimethylphosphoryl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4R)-4-dimethylphosphoryl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 139026626) is (2R,4R)-4-dimethylphosphoryl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4R)-4-dimethylphosphoryl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4R)-4-dimethylphosphoryl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1C[C@H](P(C)(C)=O)C[C@@H]1C(=O)O.
What is the InChIKey of (2R,4R)-4-dimethylphosphoryl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is LBKMPXKWUWYUNC-RKDXNWHRSA-N. The full InChI is InChI=1S/C12H22NO5P/c1-12(2,3)18-11(16)13-7-8(19(4,5)17)6-9(13)10(14)15/h8-9H,6-7H2,1-5H3,(H,14,15)/t8-,9-/m1/s1.
What are the key properties of (2R,4R)-4-dimethylphosphoryl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2R,4R)-4-dimethylphosphoryl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 291.28 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-dimethylphosphoryl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 139026626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).