benzyl (2S)-1-[(2S)-2-(diethylphosphorylamino)propanoyl]pyrrolidine-2-carboxylate

C19H29N2O4P — CID 70039995

IUPACbenzyl (2S)-1-[(2S)-2-(diethylphosphorylamino)propanoyl]pyrrolidine-2-carboxylate
SMILESCCP(=O)(CC)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C19H29N2O4P/c1-4-26(24,5-2)20-15(3)18(22)21-13-9-12-17(21)19(23)25-14-16-10-7-6-8-11-16/h6-8,10-11,15,17H,4-5,9,12-14H2,1-3H3,(H,20,24)/t15-,17-/m0/s1
InChIKeyKTYYWQJLYLGPGW-RDJZCZTQSA-N
MW380.43 g/mol
LogP3.02
Rot. Bonds8

About benzyl (2S)-1-[(2S)-2-(diethylphosphorylamino)propanoyl]pyrrolidine-2-carboxylate

benzyl (2S)-1-[(2S)-2-(diethylphosphorylamino)propanoyl]pyrrolidine-2-carboxylate (PubChem CID 70039995) has the molecular formula C19H29N2O4P and a molecular weight of 380.43 g/mol. Its IUPAC name is benzyl (2S)-1-[(2S)-2-(diethylphosphorylamino)propanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-1-[(2S)-2-(diethylphosphorylamino)propanoyl]pyrrolidine-2-carboxylate
PubChem CID70039995
Molecular FormulaC19H29N2O4P
Molecular Weight380.43 g/mol
Exact Mass380.19
IUPAC Namebenzyl (2S)-1-[(2S)-2-(diethylphosphorylamino)propanoyl]pyrrolidine-2-carboxylate
SMILESCCP(=O)(CC)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C19H29N2O4P/c1-4-26(24,5-2)20-15(3)18(22)21-13-9-12-17(21)19(23)25-14-16-10-7-6-8-11-16/h6-8,10-11,15,17H,4-5,9,12-14H2,1-3H3,(H,20,24)/t15-,17-/m0/s1
InChIKeyKTYYWQJLYLGPGW-RDJZCZTQSA-N
XLogP3.02
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 53.02
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

benzyl (2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carboxylate
CID 13034409
methyl (2R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 175816508
benzyl (2S)-1-[(2S)-2-[(2-oxooxolan-3-yl)amino]propanoyl]pyrrolidine-2-carboxylate
CID 14819159
benzyl (2S)-1-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 13389836
benzyl (2S)-1-[(2S)-2-[(1-ethoxy-1,4-dioxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate
CID 134990864
benzyl 1-(2-amino-3,3-dimethylbutanoyl)pyrrolidine-2-carboxylate
CID 68762366
benzyl (2S)-1-[(2R)-2-amino-3-fluoropropanoyl]pyrrolidine-2-carboxylate
CID 54502157
benzyl (2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylate
CID 45142238
benzyl (2S)-1-[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate
CID 25241684
benzyl (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate
CID 25241695
(2R)-1-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 86308236
benzyl (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate;hydrochloride
CID 13391124

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-1-[(2S)-2-(diethylphosphorylamino)propanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S)-1-[(2S)-2-(diethylphosphorylamino)propanoyl]pyrrolidine-2-carboxylate (CID 70039995) is benzyl (2S)-1-[(2S)-2-(diethylphosphorylamino)propanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S)-1-[(2S)-2-(diethylphosphorylamino)propanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S)-1-[(2S)-2-(diethylphosphorylamino)propanoyl]pyrrolidine-2-carboxylate is CCP(=O)(CC)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-1-[(2S)-2-(diethylphosphorylamino)propanoyl]pyrrolidine-2-carboxylate?
The InChIKey is KTYYWQJLYLGPGW-RDJZCZTQSA-N. The full InChI is InChI=1S/C19H29N2O4P/c1-4-26(24,5-2)20-15(3)18(22)21-13-9-12-17(21)19(23)25-14-16-10-7-6-8-11-16/h6-8,10-11,15,17H,4-5,9,12-14H2,1-3H3,(H,20,24)/t15-,17-/m0/s1.
What are the key properties of benzyl (2S)-1-[(2S)-2-(diethylphosphorylamino)propanoyl]pyrrolidine-2-carboxylate?
benzyl (2S)-1-[(2S)-2-(diethylphosphorylamino)propanoyl]pyrrolidine-2-carboxylate has a molecular weight of 380.43 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-1-[(2S)-2-(diethylphosphorylamino)propanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 70039995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).