(2S)-2-[[(2S)-1-oxo-3-phenyl-1-prop-2-enoxypropan-2-yl]carbamoyl]piperidine-1-carboxylic acid

C19H24N2O5 — CID 170170659

IUPAC(2S)-2-[[(2S)-1-oxo-3-phenyl-1-prop-2-enoxypropan-2-yl]carbamoyl]piperidine-1-carboxylic acid
SMILESC=CCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCCN1C(=O)O
InChIInChI=1S/C19H24N2O5/c1-2-12-26-18(23)15(13-14-8-4-3-5-9-14)20-17(22)16-10-6-7-11-21(16)19(24)25/h2-5,8-9,15-16H,1,6-7,10-13H2,(H,20,22)(H,24,25)/t15-,16-/m0/s1
InChIKeyHKBSQXKITMWZHP-HOTGVXAUSA-N
MW360.41 g/mol
LogP1.98
Rot. Bonds7

About (2S)-2-[[(2S)-1-oxo-3-phenyl-1-prop-2-enoxypropan-2-yl]carbamoyl]piperidine-1-carboxylic acid

(2S)-2-[[(2S)-1-oxo-3-phenyl-1-prop-2-enoxypropan-2-yl]carbamoyl]piperidine-1-carboxylic acid (PubChem CID 170170659) has the molecular formula C19H24N2O5 and a molecular weight of 360.41 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-oxo-3-phenyl-1-prop-2-enoxypropan-2-yl]carbamoyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-oxo-3-phenyl-1-prop-2-enoxypropan-2-yl]carbamoyl]piperidine-1-carboxylic acid
PubChem CID170170659
Molecular FormulaC19H24N2O5
Molecular Weight360.41 g/mol
Exact Mass360.17
IUPAC Name(2S)-2-[[(2S)-1-oxo-3-phenyl-1-prop-2-enoxypropan-2-yl]carbamoyl]piperidine-1-carboxylic acid
SMILESC=CCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCCN1C(=O)O
InChIInChI=1S/C19H24N2O5/c1-2-12-26-18(23)15(13-14-8-4-3-5-9-14)20-17(22)16-10-6-7-11-21(16)19(24)25/h2-5,8-9,15-16H,1,6-7,10-13H2,(H,20,22)(H,24,25)/t15-,16-/m0/s1
InChIKeyHKBSQXKITMWZHP-HOTGVXAUSA-N
XLogP1.98
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-[[(1R)-2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-prop-2-enoxypropan-2-yl]amino]-1-phenylethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 15540625
(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 10403659
methyl (2S)-2-[[(2S)-1-[(2S)-3-[[(2S)-3-[(2S)-2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
CID 53496041
methyl (2S)-1-[(2S)-3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 15484642
tert-butyl (2S)-2-[[(2S)-3-(4-but-3-enoxyphenyl)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 167346789
CID 53495893
CID 53495893
tert-butyl 2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 4527733
methyl (2S)-2-[[(2R)-1-[(2S)-2-aminobutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
CID 167596044
tert-butyl (2S)-2-[(2S)-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 132513343
prop-2-enyl 2-acetamido-3-phenylpropanoate
CID 67861806
(2S)-2-[[(2S)-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 177472107
tert-butyl (2S)-2-[[(2S)-1-(2-methoxy-2-oxoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
CID 10046806

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-oxo-3-phenyl-1-prop-2-enoxypropan-2-yl]carbamoyl]piperidine-1-carboxylic acid?
The IUPAC name of (2S)-2-[[(2S)-1-oxo-3-phenyl-1-prop-2-enoxypropan-2-yl]carbamoyl]piperidine-1-carboxylic acid (CID 170170659) is (2S)-2-[[(2S)-1-oxo-3-phenyl-1-prop-2-enoxypropan-2-yl]carbamoyl]piperidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-oxo-3-phenyl-1-prop-2-enoxypropan-2-yl]carbamoyl]piperidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-oxo-3-phenyl-1-prop-2-enoxypropan-2-yl]carbamoyl]piperidine-1-carboxylic acid is C=CCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCCN1C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-oxo-3-phenyl-1-prop-2-enoxypropan-2-yl]carbamoyl]piperidine-1-carboxylic acid?
The InChIKey is HKBSQXKITMWZHP-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H24N2O5/c1-2-12-26-18(23)15(13-14-8-4-3-5-9-14)20-17(22)16-10-6-7-11-21(16)19(24)25/h2-5,8-9,15-16H,1,6-7,10-13H2,(H,20,22)(H,24,25)/t15-,16-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-oxo-3-phenyl-1-prop-2-enoxypropan-2-yl]carbamoyl]piperidine-1-carboxylic acid?
(2S)-2-[[(2S)-1-oxo-3-phenyl-1-prop-2-enoxypropan-2-yl]carbamoyl]piperidine-1-carboxylic acid has a molecular weight of 360.41 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-oxo-3-phenyl-1-prop-2-enoxypropan-2-yl]carbamoyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 170170659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).