ethyl (1S,2R,3R,5S)-2-amino-5-ethenyl-3-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclopentane-1-carboxylate

C14H21NO4 — CID 132573847

IUPACethyl (1S,2R,3R,5S)-2-amino-5-ethenyl-3-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclopentane-1-carboxylate
SMILESC=C[C@@H]1C[C@H](/C=C/C(=O)OC)[C@@H](N)[C@H]1C(=O)OCC
InChIInChI=1S/C14H21NO4/c1-4-9-8-10(6-7-11(16)18-3)13(15)12(9)14(17)19-5-2/h4,6-7,9-10,12-13H,1,5,8,15H2,2-3H3/b7-6+/t9-,10+,12+,13-/m1/s1
InChIKeyURUBCMKCNORBLR-CCRZHVNLSA-N
MW267.32 g/mol
LogP1.04
Rot. Bonds5

About ethyl (1S,2R,3R,5S)-2-amino-5-ethenyl-3-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclopentane-1-carboxylate

ethyl (1S,2R,3R,5S)-2-amino-5-ethenyl-3-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclopentane-1-carboxylate (PubChem CID 132573847) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is ethyl (1S,2R,3R,5S)-2-amino-5-ethenyl-3-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,3R,5S)-2-amino-5-ethenyl-3-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclopentane-1-carboxylate
PubChem CID132573847
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Nameethyl (1S,2R,3R,5S)-2-amino-5-ethenyl-3-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclopentane-1-carboxylate
SMILESC=C[C@@H]1C[C@H](/C=C/C(=O)OC)[C@@H](N)[C@H]1C(=O)OCC
InChIInChI=1S/C14H21NO4/c1-4-9-8-10(6-7-11(16)18-3)13(15)12(9)14(17)19-5-2/h4,6-7,9-10,12-13H,1,5,8,15H2,2-3H3/b7-6+/t9-,10+,12+,13-/m1/s1
InChIKeyURUBCMKCNORBLR-CCRZHVNLSA-N
XLogP1.04
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

ethyl 2-(3-ethoxy-3-oxoprop-1-enyl)cyclopropane-1-carboxylate
CID 123260904
ethyl (1R,2S,3S,5R)-2-benzamido-3-ethenyl-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclopentane-1-carboxylate
CID 162414542
trans-ethyl (1R,3S)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 86739238
ethyl (1S,2S,3S,5R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,5-bis(ethenyl)cyclopentane-1-carboxylate
CID 162414547
ethyl (E)-3-[(1S,2S)-2-methylcyclopropyl]prop-2-enoate
CID 101160794
ethyl (E)-3-[(1R,2R,4S,5S)-2-ethenyl-7-oxo-6-azabicyclo[3.2.0]heptan-4-yl]prop-2-enoate
CID 138979865
2-(3-ethoxy-3-oxoprop-1-enyl)cyclopropane-1-carboxylic acid
CID 70577811
1-O-benzyl 2-O-methyl 3-ethenyl-5-ethylcyclopentane-1,2-dicarboxylate
CID 90059435
ethyl (1R,2R,3S,4R)-3-aminobicyclo[2.2.1]heptane-2-carboxylate
CID 98135731
methyl (E)-3-[(1R,2R)-2-hexylcyclopropyl]prop-2-enoate
CID 15399679
diethyl (2R,3R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 59722419
dimethyl (Z)-but-2-enedioate;ethyl acetate
CID 174859797

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,3R,5S)-2-amino-5-ethenyl-3-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclopentane-1-carboxylate?
The IUPAC name of ethyl (1S,2R,3R,5S)-2-amino-5-ethenyl-3-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclopentane-1-carboxylate (CID 132573847) is ethyl (1S,2R,3R,5S)-2-amino-5-ethenyl-3-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl (1S,2R,3R,5S)-2-amino-5-ethenyl-3-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclopentane-1-carboxylate?
The canonical SMILES for ethyl (1S,2R,3R,5S)-2-amino-5-ethenyl-3-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclopentane-1-carboxylate is C=C[C@@H]1C[C@H](/C=C/C(=O)OC)[C@@H](N)[C@H]1C(=O)OCC.
What is the InChIKey of ethyl (1S,2R,3R,5S)-2-amino-5-ethenyl-3-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclopentane-1-carboxylate?
The InChIKey is URUBCMKCNORBLR-CCRZHVNLSA-N. The full InChI is InChI=1S/C14H21NO4/c1-4-9-8-10(6-7-11(16)18-3)13(15)12(9)14(17)19-5-2/h4,6-7,9-10,12-13H,1,5,8,15H2,2-3H3/b7-6+/t9-,10+,12+,13-/m1/s1.
What are the key properties of ethyl (1S,2R,3R,5S)-2-amino-5-ethenyl-3-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclopentane-1-carboxylate?
ethyl (1S,2R,3R,5S)-2-amino-5-ethenyl-3-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclopentane-1-carboxylate has a molecular weight of 267.32 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,3R,5S)-2-amino-5-ethenyl-3-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 132573847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).