(2R)-1,2-dimethyl-2-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidin-1-ium-1-carboxylic acid

C17H23N2O5+ — CID 57050017

IUPAC(2R)-1,2-dimethyl-2-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidin-1-ium-1-carboxylic acid
SMILESC[C@]1(C(=O)CNC(=O)OCc2ccccc2)CCC[N+]1(C)C(=O)O
InChIInChI=1S/C17H22N2O5/c1-17(9-6-10-19(17,2)16(22)23)14(20)11-18-15(21)24-12-13-7-4-3-5-8-13/h3-5,7-8H,6,9-12H2,1-2H3,(H-,18,21,22,23)/p+1/t17-,19?/m1/s1
InChIKeyHGBJTAOAIMXUMA-DUSLRRAJSA-O
MW335.38 g/mol
LogP2.16
Rot. Bonds5

About (2R)-1,2-dimethyl-2-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidin-1-ium-1-carboxylic acid

(2R)-1,2-dimethyl-2-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57050017) has the molecular formula C17H23N2O5+ and a molecular weight of 335.38 g/mol. Its IUPAC name is (2R)-1,2-dimethyl-2-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-1,2-dimethyl-2-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidin-1-ium-1-carboxylic acid
PubChem CID57050017
Molecular FormulaC17H23N2O5+
Molecular Weight335.38 g/mol
Exact Mass335.16
IUPAC Name(2R)-1,2-dimethyl-2-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidin-1-ium-1-carboxylic acid
SMILESC[C@]1(C(=O)CNC(=O)OCc2ccccc2)CCC[N+]1(C)C(=O)O
InChIInChI=1S/C17H22N2O5/c1-17(9-6-10-19(17,2)16(22)23)14(20)11-18-15(21)24-12-13-7-4-3-5-8-13/h3-5,7-8H,6,9-12H2,1-2H3,(H-,18,21,22,23)/p+1/t17-,19?/m1/s1
InChIKeyHGBJTAOAIMXUMA-DUSLRRAJSA-O
XLogP2.16
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-ethyl-2-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 68851576
methyl 1-amino-2-methyl-2-[2-(phenylmethoxycarbonylamino)acetyl]cyclohexane-1-carboxylate
CID 154295124
2-methyl-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 76746304
benzyl N-(2-amino-2-oxoethyl)carbamate
CID 69459510
benzyl N-[2-[tert-butyl(methyl)amino]-2-oxoethyl]carbamate
CID 176618117
acetamide;2-(phenylmethoxycarbonylamino)acetic acid
CID 142382396
1-(phenylmethoxycarbonylaminomethyl)cyclopentane-1-carboxylic acid
CID 69223765
benzyl N-(4-methyl-2-oxopent-4-enyl)carbamate
CID 165467188
benzyl N-[(1-aminocycloheptyl)methyl]carbamate
CID 66523425
1-[[2-(phenylmethoxycarbonylamino)acetyl]amino]cyclopropane-1-carboxylic acid
CID 169041659
benzyl N-(2-amino-2-oxoethyl)carbamate;2-methylpropane
CID 169191565
benzyl N-(phenylmethoxycarbonylaminomethyl)carbamate
CID 13001569

Frequently Asked Questions

What is the IUPAC name of (2R)-1,2-dimethyl-2-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (2R)-1,2-dimethyl-2-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidin-1-ium-1-carboxylic acid (CID 57050017) is (2R)-1,2-dimethyl-2-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R)-1,2-dimethyl-2-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R)-1,2-dimethyl-2-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidin-1-ium-1-carboxylic acid is C[C@]1(C(=O)CNC(=O)OCc2ccccc2)CCC[N+]1(C)C(=O)O.
What is the InChIKey of (2R)-1,2-dimethyl-2-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is HGBJTAOAIMXUMA-DUSLRRAJSA-O. The full InChI is InChI=1S/C17H22N2O5/c1-17(9-6-10-19(17,2)16(22)23)14(20)11-18-15(21)24-12-13-7-4-3-5-8-13/h3-5,7-8H,6,9-12H2,1-2H3,(H-,18,21,22,23)/p+1/t17-,19?/m1/s1.
What are the key properties of (2R)-1,2-dimethyl-2-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidin-1-ium-1-carboxylic acid?
(2R)-1,2-dimethyl-2-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 335.38 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1,2-dimethyl-2-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57050017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).