(1S,6R)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-4-ynoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid

C28H28N2O5 — CID 178203050

IUPAC(1S,6R)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-4-ynoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
SMILESCC#CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CC[C@H]2C(C(=O)O)[C@H]2C1
InChIInChI=1S/C28H28N2O5/c1-2-3-12-24(26(31)30-14-13-21-22(15-30)25(21)27(32)33)29-28(34)35-16-23-19-10-6-4-8-17(19)18-9-5-7-11-20(18)23/h4-11,21-25H,12-16H2,1H3,(H,29,34)(H,32,33)/t21-,22+,24?,25?/m1/s1
InChIKeyKJWKJTLUNUOIRY-GWWFZQNBSA-N
MW472.54 g/mol
LogP3.49
Rot. Bonds6

About (1S,6R)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-4-ynoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid

(1S,6R)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-4-ynoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid (PubChem CID 178203050) has the molecular formula C28H28N2O5 and a molecular weight of 472.54 g/mol. Its IUPAC name is (1S,6R)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-4-ynoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-4-ynoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
PubChem CID178203050
Molecular FormulaC28H28N2O5
Molecular Weight472.54 g/mol
Exact Mass472.20
IUPAC Name(1S,6R)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-4-ynoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
SMILESCC#CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CC[C@H]2C(C(=O)O)[C@H]2C1
InChIInChI=1S/C28H28N2O5/c1-2-3-12-24(26(31)30-14-13-21-22(15-30)25(21)27(32)33)29-28(34)35-16-23-19-10-6-4-8-17(19)18-9-5-7-11-20(18)23/h4-11,21-25H,12-16H2,1H3,(H,29,34)(H,32,33)/t21-,22+,24?,25?/m1/s1
InChIKeyKJWKJTLUNUOIRY-GWWFZQNBSA-N
XLogP3.49
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,6S)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
CID 165494730
(1S,6R)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
CID 178193858
(1S,6R)-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
CID 178193889
(1R,6S)-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-dimethylpropanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
CID 165495784
(3R,4R)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-ynoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 178192807
2-(9H-fluoren-9-ylmethoxycarbonylamino)hept-5-ynoic acid
CID 104807966
3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-pyrrolidin-1-ylbutanoic acid
CID 156691470
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylhept-5-ynoic acid
CID 168783157
4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-4-ynoylamino]-3-methoxybutanoic acid
CID 165459919
2-[4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-1,1-dioxo-1,4-thiazinan-2-yl]acetic acid
CID 165499625
3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 165478904
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-hydroxypiperidin-1-yl)-4-oxobutanoic acid;piperidin-4-ol
CID 160719751

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-4-ynoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid?
The IUPAC name of (1S,6R)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-4-ynoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid (CID 178203050) is (1S,6R)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-4-ynoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid.
What is the SMILES notation for (1S,6R)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-4-ynoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid?
The canonical SMILES for (1S,6R)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-4-ynoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid is CC#CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CC[C@H]2C(C(=O)O)[C@H]2C1.
What is the InChIKey of (1S,6R)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-4-ynoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid?
The InChIKey is KJWKJTLUNUOIRY-GWWFZQNBSA-N. The full InChI is InChI=1S/C28H28N2O5/c1-2-3-12-24(26(31)30-14-13-21-22(15-30)25(21)27(32)33)29-28(34)35-16-23-19-10-6-4-8-17(19)18-9-5-7-11-20(18)23/h4-11,21-25H,12-16H2,1H3,(H,29,34)(H,32,33)/t21-,22+,24?,25?/m1/s1.
What are the key properties of (1S,6R)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-4-ynoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid?
(1S,6R)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-4-ynoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid has a molecular weight of 472.54 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-4-ynoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid is sourced from PubChem (CID 178203050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).