ethyl (2S)-2-[(3aR,8aS)-4-oxo-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]propanoate

C14H23NO3 — CID 82017413

IUPACethyl (2S)-2-[(3aR,8aS)-4-oxo-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]propanoate
SMILESCCOC(=O)[C@H](C)N1CC[C@H]2C(=O)CCCC[C@@H]21
InChIInChI=1S/C14H23NO3/c1-3-18-14(17)10(2)15-9-8-11-12(15)6-4-5-7-13(11)16/h10-12H,3-9H2,1-2H3/t10-,11+,12-/m0/s1
InChIKeySIHSXNRSSWYSFM-TUAOUCFPSA-N
MW253.34 g/mol
LogP1.77
Rot. Bonds3

About ethyl (2S)-2-[(3aR,8aS)-4-oxo-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]propanoate

ethyl (2S)-2-[(3aR,8aS)-4-oxo-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]propanoate (PubChem CID 82017413) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is ethyl (2S)-2-[(3aR,8aS)-4-oxo-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(3aR,8aS)-4-oxo-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]propanoate
PubChem CID82017413
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Nameethyl (2S)-2-[(3aR,8aS)-4-oxo-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]propanoate
SMILESCCOC(=O)[C@H](C)N1CC[C@H]2C(=O)CCCC[C@@H]21
InChIInChI=1S/C14H23NO3/c1-3-18-14(17)10(2)15-9-8-11-12(15)6-4-5-7-13(11)16/h10-12H,3-9H2,1-2H3/t10-,11+,12-/m0/s1
InChIKeySIHSXNRSSWYSFM-TUAOUCFPSA-N
XLogP1.77
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(3aR,8aS)-4-oxo-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]propanoate?
The IUPAC name of ethyl (2S)-2-[(3aR,8aS)-4-oxo-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]propanoate (CID 82017413) is ethyl (2S)-2-[(3aR,8aS)-4-oxo-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]propanoate.
What is the SMILES notation for ethyl (2S)-2-[(3aR,8aS)-4-oxo-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]propanoate?
The canonical SMILES for ethyl (2S)-2-[(3aR,8aS)-4-oxo-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]propanoate is CCOC(=O)[C@H](C)N1CC[C@H]2C(=O)CCCC[C@@H]21.
What is the InChIKey of ethyl (2S)-2-[(3aR,8aS)-4-oxo-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]propanoate?
The InChIKey is SIHSXNRSSWYSFM-TUAOUCFPSA-N. The full InChI is InChI=1S/C14H23NO3/c1-3-18-14(17)10(2)15-9-8-11-12(15)6-4-5-7-13(11)16/h10-12H,3-9H2,1-2H3/t10-,11+,12-/m0/s1.
What are the key properties of ethyl (2S)-2-[(3aR,8aS)-4-oxo-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]propanoate?
ethyl (2S)-2-[(3aR,8aS)-4-oxo-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]propanoate has a molecular weight of 253.34 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(3aR,8aS)-4-oxo-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]propanoate is sourced from PubChem (CID 82017413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).