cis-(1S,2R)-2-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)cyclopropane-1-carboxylic acid

C15H17NO3 — CID 114092405

IUPACcis-(1S,2R)-2-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@H]1C[C@H]1C(=O)N1CCc2ccccc2CC1
InChIInChI=1S/C15H17NO3/c17-14(12-9-13(12)15(18)19)16-7-5-10-3-1-2-4-11(10)6-8-16/h1-4,12-13H,5-9H2,(H,18,19)/t12-,13+/m1/s1
InChIKeyFTCPZBPGABZCHY-OLZOCXBDSA-N
MW259.30 g/mol
LogP1.33
Rot. Bonds2

About cis-(1S,2R)-2-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)cyclopropane-1-carboxylic acid

cis-(1S,2R)-2-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)cyclopropane-1-carboxylic acid (PubChem CID 114092405) has the molecular formula C15H17NO3 and a molecular weight of 259.30 g/mol. Its IUPAC name is cis-(1S,2R)-2-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)cyclopropane-1-carboxylic acid
PubChem CID114092405
Molecular FormulaC15H17NO3
Molecular Weight259.30 g/mol
Exact Mass259.12
IUPAC Namecis-(1S,2R)-2-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@H]1C[C@H]1C(=O)N1CCc2ccccc2CC1
InChIInChI=1S/C15H17NO3/c17-14(12-9-13(12)15(18)19)16-7-5-10-3-1-2-4-11(10)6-8-16/h1-4,12-13H,5-9H2,(H,18,19)/t12-,13+/m1/s1
InChIKeyFTCPZBPGABZCHY-OLZOCXBDSA-N
XLogP1.33
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

cis-(1S,2R)-2-(1,3-dihydroisoindole-2-carbonyl)cyclopropane-1-carboxylic acid
CID 94373189
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CID 7101559
cis-(1S,2R)-2-(5,7-dihydrobenzo[d][2]benzazepine-6-carbonyl)cyclopropane-1-carboxylic acid
CID 129467480
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2-(7-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxylic acid
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cis-(1R,2S)-2-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxylic acid
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trans-(1R,2R)-2-(piperidine-1-carbonyl)cyclopropane-1-carboxylic acid
CID 93311543
2-(azocane-1-carbonyl)cyclopropane-1-carboxylic acid
CID 60792176
[2-(4-phenylpiperazine-1-carbonyl)cyclopropyl]-piperidin-1-ylmethanone
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2-[4-(4-hydroxyphenyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)cyclopropane-1-carboxylic acid (CID 114092405) is cis-(1S,2R)-2-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)cyclopropane-1-carboxylic acid is O=C(O)[C@H]1C[C@H]1C(=O)N1CCc2ccccc2CC1.
What is the InChIKey of cis-(1S,2R)-2-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)cyclopropane-1-carboxylic acid?
The InChIKey is FTCPZBPGABZCHY-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H17NO3/c17-14(12-9-13(12)15(18)19)16-7-5-10-3-1-2-4-11(10)6-8-16/h1-4,12-13H,5-9H2,(H,18,19)/t12-,13+/m1/s1.
What are the key properties of cis-(1S,2R)-2-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)cyclopropane-1-carboxylic acid?
cis-(1S,2R)-2-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)cyclopropane-1-carboxylic acid has a molecular weight of 259.30 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 114092405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).