(2S,4R)-2-[[(1S,2R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid

C14H20N2O6 — CID 90874771

IUPAC(2S,4R)-2-[[(1S,2R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid
SMILESC=C[C@H]1C[C@@]1(NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)O)C(=O)OCC
InChIInChI=1S/C14H20N2O6/c1-3-8-6-14(8,12(19)22-4-2)15-11(18)10-5-9(17)7-16(10)13(20)21/h3,8-10,17H,1,4-7H2,2H3,(H,15,18)(H,20,21)/t8-,9+,10-,14-/m0/s1
InChIKeyOEXQMCRMUKFDJM-JIXVBMEVSA-N
MW312.32 g/mol
LogP-0.28
Rot. Bonds5

About (2S,4R)-2-[[(1S,2R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid

(2S,4R)-2-[[(1S,2R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid (PubChem CID 90874771) has the molecular formula C14H20N2O6 and a molecular weight of 312.32 g/mol. Its IUPAC name is (2S,4R)-2-[[(1S,2R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-2-[[(1S,2R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid
PubChem CID90874771
Molecular FormulaC14H20N2O6
Molecular Weight312.32 g/mol
Exact Mass312.13
IUPAC Name(2S,4R)-2-[[(1S,2R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid
SMILESC=C[C@H]1C[C@@]1(NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)O)C(=O)OCC
InChIInChI=1S/C14H20N2O6/c1-3-8-6-14(8,12(19)22-4-2)15-11(18)10-5-9(17)7-16(10)13(20)21/h3,8-10,17H,1,4-7H2,2H3,(H,15,18)(H,20,21)/t8-,9+,10-,14-/m0/s1
InChIKeyOEXQMCRMUKFDJM-JIXVBMEVSA-N
XLogP-0.28
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 67288043
tert-butyl (2S)-2-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 58820495
prop-1-en-2-yl (2S)-2-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 89145443
2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-[9H-fluoren-9-yl(methoxycarbonyl)amino]pyrrolidine-1-carboxylic acid
CID 154369045
2-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]-5-prop-2-enoxypentanenitrilium
CID 163784212
trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;hydrochloride
CID 67330424
trans-ethyl (1R,2S)-1-[[(2S,4R)-1-[(2S)-3-[cyclopropyl(pent-4-enyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
CID 59386563
tert-butyl (1R,2R,4S)-2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-hydroxycyclopentane-1-carboxylate
CID 66871266
ethyl (1R)-2-ethenyl-1-[[4-hydroxy-2-[methyl-[(E)-oct-5-enyl]carbamoyl]pyrrolidine-1-carbonyl]amino]cyclopropane-1-carboxylate
CID 66650501
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-prop-2-enoxypentanoic acid;trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-prop-2-enoxypentanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;hydrochloride
CID 162037818
[(3R,5S)-1-acetyl-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;4-fluoro-2,3-dihydro-1H-isoindol-2-ium;trans-ethyl (1R,2S)-1-[[(2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;chloride
CID 159990581
cis-ethyl (1R,2R)-1-(chloroamino)-2-ethenylcyclopropane-1-carboxylate
CID 87414825

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-[[(1S,2R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-2-[[(1S,2R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid (CID 90874771) is (2S,4R)-2-[[(1S,2R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-2-[[(1S,2R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-2-[[(1S,2R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid is C=C[C@H]1C[C@@]1(NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)O)C(=O)OCC.
What is the InChIKey of (2S,4R)-2-[[(1S,2R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid?
The InChIKey is OEXQMCRMUKFDJM-JIXVBMEVSA-N. The full InChI is InChI=1S/C14H20N2O6/c1-3-8-6-14(8,12(19)22-4-2)15-11(18)10-5-9(17)7-16(10)13(20)21/h3,8-10,17H,1,4-7H2,2H3,(H,15,18)(H,20,21)/t8-,9+,10-,14-/m0/s1.
What are the key properties of (2S,4R)-2-[[(1S,2R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid?
(2S,4R)-2-[[(1S,2R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid has a molecular weight of 312.32 g/mol, XLogP of -0.28, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-[[(1S,2R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid is sourced from PubChem (CID 90874771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).