[(1R,4S)-4-[ethoxycarbonyl(3-hydroxypropyl)amino]cyclopent-2-en-1-yl] acetate

C13H21NO5 — CID 11311772

IUPAC[(1R,4S)-4-[ethoxycarbonyl(3-hydroxypropyl)amino]cyclopent-2-en-1-yl] acetate
SMILESCCOC(=O)N(CCCO)[C@@H]1C=C[C@H](OC(C)=O)C1
InChIInChI=1S/C13H21NO5/c1-3-18-13(17)14(7-4-8-15)11-5-6-12(9-11)19-10(2)16/h5-6,11-12,15H,3-4,7-9H2,1-2H3/t11-,12+/m1/s1
InChIKeyDZOMOUZNKWVNPE-NEPJUHHUSA-N
MW271.31 g/mol
LogP1.09
Rot. Bonds6

About [(1R,4S)-4-[ethoxycarbonyl(3-hydroxypropyl)amino]cyclopent-2-en-1-yl] acetate

[(1R,4S)-4-[ethoxycarbonyl(3-hydroxypropyl)amino]cyclopent-2-en-1-yl] acetate (PubChem CID 11311772) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is [(1R,4S)-4-[ethoxycarbonyl(3-hydroxypropyl)amino]cyclopent-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,4S)-4-[ethoxycarbonyl(3-hydroxypropyl)amino]cyclopent-2-en-1-yl] acetate
PubChem CID11311772
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Name[(1R,4S)-4-[ethoxycarbonyl(3-hydroxypropyl)amino]cyclopent-2-en-1-yl] acetate
SMILESCCOC(=O)N(CCCO)[C@@H]1C=C[C@H](OC(C)=O)C1
InChIInChI=1S/C13H21NO5/c1-3-18-13(17)14(7-4-8-15)11-5-6-12(9-11)19-10(2)16/h5-6,11-12,15H,3-4,7-9H2,1-2H3/t11-,12+/m1/s1
InChIKeyDZOMOUZNKWVNPE-NEPJUHHUSA-N
XLogP1.09
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1R,4R)-4-hydroxycyclopent-2-en-1-yl]-N-prop-2-enylcarbamate
CID 10977532
(1r-cis)-Bis(1,1-dimethylethyl)-4-hydroxy-2-cyclopentenylimidodicarbonate
CID 11277964
tert-butyl N-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]-N-prop-2-enylcarbamate
CID 11096697
[(1S,4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-2-en-1-yl] acetate
CID 21027492
tert-butyl N-(4-hydroxycyclopent-2-en-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 22268914
tert-butyl (2S,4R)-2-(3-ethoxy-3-oxoprop-1-enyl)-4-hydroxypyrrolidine-1-carboxylate
CID 57162199
(1S-cis)-4-(di-tert-butoxycarbonylamino)cyclopent-2-enyl acetate
CID 69546006
prop-2-enyl (2S,4R)-4-hydroxy-2-[(E)-3-hydroxyprop-1-enyl]pyrrolidine-1-carboxylate
CID 139617228
prop-2-enyl (2S,4R)-4-hydroxy-2-[(E)-3-methoxyprop-1-enyl]pyrrolidine-1-carboxylate
CID 139617233
tert-butyl N-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;[(1R,4S)-4-hydroxycyclopent-2-en-1-yl] acetate
CID 159833788
tert-butyl N-(4-hydroxycyclopent-2-en-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(4-hydroxycyclopent-2-en-1-yl) acetate
CID 159833789
ethyl N-[(1S,4R)-4-hydroxycyclopent-2-en-1-yl]-N-(3-hydroxypropyl)carbamate
CID 11253192

Frequently Asked Questions

What is the IUPAC name of [(1R,4S)-4-[ethoxycarbonyl(3-hydroxypropyl)amino]cyclopent-2-en-1-yl] acetate?
The IUPAC name of [(1R,4S)-4-[ethoxycarbonyl(3-hydroxypropyl)amino]cyclopent-2-en-1-yl] acetate (CID 11311772) is [(1R,4S)-4-[ethoxycarbonyl(3-hydroxypropyl)amino]cyclopent-2-en-1-yl] acetate.
What is the SMILES notation for [(1R,4S)-4-[ethoxycarbonyl(3-hydroxypropyl)amino]cyclopent-2-en-1-yl] acetate?
The canonical SMILES for [(1R,4S)-4-[ethoxycarbonyl(3-hydroxypropyl)amino]cyclopent-2-en-1-yl] acetate is CCOC(=O)N(CCCO)[C@@H]1C=C[C@H](OC(C)=O)C1.
What is the InChIKey of [(1R,4S)-4-[ethoxycarbonyl(3-hydroxypropyl)amino]cyclopent-2-en-1-yl] acetate?
The InChIKey is DZOMOUZNKWVNPE-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H21NO5/c1-3-18-13(17)14(7-4-8-15)11-5-6-12(9-11)19-10(2)16/h5-6,11-12,15H,3-4,7-9H2,1-2H3/t11-,12+/m1/s1.
What are the key properties of [(1R,4S)-4-[ethoxycarbonyl(3-hydroxypropyl)amino]cyclopent-2-en-1-yl] acetate?
[(1R,4S)-4-[ethoxycarbonyl(3-hydroxypropyl)amino]cyclopent-2-en-1-yl] acetate has a molecular weight of 271.31 g/mol, XLogP of 1.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S)-4-[ethoxycarbonyl(3-hydroxypropyl)amino]cyclopent-2-en-1-yl] acetate is sourced from PubChem (CID 11311772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).