2-[(2R)-2-(phenylmethoxycarbonylaminomethyl)pyrrolidin-1-yl]propanedioic acid

C16H20N2O6 — CID 68603488

IUPAC2-[(2R)-2-(phenylmethoxycarbonylaminomethyl)pyrrolidin-1-yl]propanedioic acid
SMILESO=C(NC[C@H]1CCCN1C(C(=O)O)C(=O)O)OCc1ccccc1
InChIInChI=1S/C16H20N2O6/c19-14(20)13(15(21)22)18-8-4-7-12(18)9-17-16(23)24-10-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10H2,(H,17,23)(H,19,20)(H,21,22)/t12-/m1/s1
InChIKeyTWZVIAGWXDFBJS-GFCCVEGCSA-N
MW336.34 g/mol
LogP0.92
Rot. Bonds7

About 2-[(2R)-2-(phenylmethoxycarbonylaminomethyl)pyrrolidin-1-yl]propanedioic acid

2-[(2R)-2-(phenylmethoxycarbonylaminomethyl)pyrrolidin-1-yl]propanedioic acid (PubChem CID 68603488) has the molecular formula C16H20N2O6 and a molecular weight of 336.34 g/mol. Its IUPAC name is 2-[(2R)-2-(phenylmethoxycarbonylaminomethyl)pyrrolidin-1-yl]propanedioic acid.

Molecular Properties

Compound Name2-[(2R)-2-(phenylmethoxycarbonylaminomethyl)pyrrolidin-1-yl]propanedioic acid
PubChem CID68603488
Molecular FormulaC16H20N2O6
Molecular Weight336.34 g/mol
Exact Mass336.13
IUPAC Name2-[(2R)-2-(phenylmethoxycarbonylaminomethyl)pyrrolidin-1-yl]propanedioic acid
SMILESO=C(NC[C@H]1CCCN1C(C(=O)O)C(=O)O)OCc1ccccc1
InChIInChI=1S/C16H20N2O6/c19-14(20)13(15(21)22)18-8-4-7-12(18)9-17-16(23)24-10-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10H2,(H,17,23)(H,19,20)(H,21,22)/t12-/m1/s1
InChIKeyTWZVIAGWXDFBJS-GFCCVEGCSA-N
XLogP0.92
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[2-(phenylmethoxycarbonylaminomethyl)pyrrolidin-1-yl]propanedioate
CID 72533168
benzyl N-[[(2S)-1-(1-cyclohexylethyl)pyrrolidin-2-yl]methyl]carbamate
CID 59362143
2-[(2R)-2-(phenylmethoxycarbonylaminomethyl)pyrrolidin-1-yl]acetic acid
CID 96554064
benzyl N-[(1-methylpiperidin-2-yl)methyl]carbamate
CID 130580965
benzyl N-[[(2R)-1-(2-aminoethyl)piperidin-2-yl]methyl]carbamate
CID 96553890
benzyl N-[[1-(trifluoromethyl)piperidin-2-yl]methyl]carbamate
CID 71648853
benzyl N-(cyclopropylmethyl)carbamate
CID 53419264
3-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylic acid
CID 22350247
benzyl N-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methyl]carbamate
CID 171936884
benzyl N-[(4-aminocyclohexyl)methyl]carbamate
CID 59845659
benzyl N-[[(3R)-1-(2-aminoethyl)piperidin-3-yl]methyl]carbamate
CID 96553888
benzyl N-[[(1R,3S)-3-hydroxycyclopentyl]methyl]carbamate
CID 124634239

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-(phenylmethoxycarbonylaminomethyl)pyrrolidin-1-yl]propanedioic acid?
The IUPAC name of 2-[(2R)-2-(phenylmethoxycarbonylaminomethyl)pyrrolidin-1-yl]propanedioic acid (CID 68603488) is 2-[(2R)-2-(phenylmethoxycarbonylaminomethyl)pyrrolidin-1-yl]propanedioic acid.
What is the SMILES notation for 2-[(2R)-2-(phenylmethoxycarbonylaminomethyl)pyrrolidin-1-yl]propanedioic acid?
The canonical SMILES for 2-[(2R)-2-(phenylmethoxycarbonylaminomethyl)pyrrolidin-1-yl]propanedioic acid is O=C(NC[C@H]1CCCN1C(C(=O)O)C(=O)O)OCc1ccccc1.
What is the InChIKey of 2-[(2R)-2-(phenylmethoxycarbonylaminomethyl)pyrrolidin-1-yl]propanedioic acid?
The InChIKey is TWZVIAGWXDFBJS-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H20N2O6/c19-14(20)13(15(21)22)18-8-4-7-12(18)9-17-16(23)24-10-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10H2,(H,17,23)(H,19,20)(H,21,22)/t12-/m1/s1.
What are the key properties of 2-[(2R)-2-(phenylmethoxycarbonylaminomethyl)pyrrolidin-1-yl]propanedioic acid?
2-[(2R)-2-(phenylmethoxycarbonylaminomethyl)pyrrolidin-1-yl]propanedioic acid has a molecular weight of 336.34 g/mol, XLogP of 0.92, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-(phenylmethoxycarbonylaminomethyl)pyrrolidin-1-yl]propanedioic acid is sourced from PubChem (CID 68603488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).