trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;hydrochloride

C13H21ClN2O4 — CID 67330424

IUPACtrans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;hydrochloride
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](O)CN1)C(=O)OCC.Cl
InChIInChI=1S/C13H20N2O4.ClH/c1-3-8-6-13(8,12(18)19-4-2)15-11(17)10-5-9(16)7-14-10;/h3,8-10,14,16H,1,4-7H2,2H3,(H,15,17);1H/t8-,9-,10+,13-;/m1./s1
InChIKeyNBJWPFOWARTFEN-RFPNMSNKSA-N
MW304.77 g/mol
LogP-0.25
Rot. Bonds5

About trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;hydrochloride

trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;hydrochloride (PubChem CID 67330424) has the molecular formula C13H21ClN2O4 and a molecular weight of 304.77 g/mol. Its IUPAC name is trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nametrans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;hydrochloride
PubChem CID67330424
Molecular FormulaC13H21ClN2O4
Molecular Weight304.77 g/mol
Exact Mass304.12
IUPAC Nametrans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;hydrochloride
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](O)CN1)C(=O)OCC.Cl
InChIInChI=1S/C13H20N2O4.ClH/c1-3-8-6-13(8,12(18)19-4-2)15-11(17)10-5-9(16)7-14-10;/h3,8-10,14,16H,1,4-7H2,2H3,(H,15,17);1H/t8-,9-,10+,13-;/m1./s1
InChIKeyNBJWPFOWARTFEN-RFPNMSNKSA-N
XLogP-0.25
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.77
LogP ≤ 5-0.25
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

N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-hydroxypyrrolidine-2-carboxamide
CID 23595529
trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4S)-4-[2-(4-nitrophenyl)-2-oxoethyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate
CID 143731958
tert-butyl (1R,2R,4S)-2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-hydroxycyclopentane-1-carboxylate
CID 66871266
(2S,4R)-2-[[(1S,2R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid
CID 90874771
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
trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S)-4-isoquinolin-1-yloxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate
CID 58798762
cis-ethyl (1R,2R)-1-(chloroamino)-2-ethenylcyclopropane-1-carboxylate
CID 87414825
(2S)-9-[(1S,2R)-2-ethoxycarbonyl-2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid
CID 91519753
tert-butyl 2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 67288043
ethane;trans-ethyl (1S,2R)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 143329843
cis-ethyl (1R,2R)-1-[[(2S)-4-[(2-cyclohexyl-6-nitro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
CID 140551147
N-(1-acetyl-2-ethenylcyclopropyl)-1,4-dimethylpyrrolidine-2-carboxamide;N-(1-acetyl-2-ethenylcyclopropyl)-4-methylpyrrolidine-2-carboxamide
CID 159935792

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;hydrochloride?
The IUPAC name of trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;hydrochloride (CID 67330424) is trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;hydrochloride.
What is the SMILES notation for trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;hydrochloride?
The canonical SMILES for trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;hydrochloride is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](O)CN1)C(=O)OCC.Cl.
What is the InChIKey of trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;hydrochloride?
The InChIKey is NBJWPFOWARTFEN-RFPNMSNKSA-N. The full InChI is InChI=1S/C13H20N2O4.ClH/c1-3-8-6-13(8,12(18)19-4-2)15-11(17)10-5-9(16)7-14-10;/h3,8-10,14,16H,1,4-7H2,2H3,(H,15,17);1H/t8-,9-,10+,13-;/m1./s1.
What are the key properties of trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;hydrochloride?
trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;hydrochloride has a molecular weight of 304.77 g/mol, XLogP of -0.25, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;hydrochloride is sourced from PubChem (CID 67330424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).