(1R,6S)-2-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid

C25H26N2O5 — CID 178193636

IUPAC(1R,6S)-2-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid
SMILESC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCC[C@H]2C[C@]21C(=O)O
InChIInChI=1S/C25H26N2O5/c1-15(22(28)27-12-6-7-16-13-25(16,27)23(29)30)26-24(31)32-14-21-19-10-4-2-8-17(19)18-9-3-5-11-20(18)21/h2-5,8-11,15-16,21H,6-7,12-14H2,1H3,(H,26,31)(H,29,30)/t15-,16+,25-/m1/s1
InChIKeyCIIVQRJXDLRAIH-ITNZAGEZSA-N
MW434.49 g/mol
LogP3.38
Rot. Bonds5

About (1R,6S)-2-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid

(1R,6S)-2-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid (PubChem CID 178193636) has the molecular formula C25H26N2O5 and a molecular weight of 434.49 g/mol. Its IUPAC name is (1R,6S)-2-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,6S)-2-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid
PubChem CID178193636
Molecular FormulaC25H26N2O5
Molecular Weight434.49 g/mol
Exact Mass434.18
IUPAC Name(1R,6S)-2-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid
SMILESC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCC[C@H]2C[C@]21C(=O)O
InChIInChI=1S/C25H26N2O5/c1-15(22(28)27-12-6-7-16-13-25(16,27)23(29)30)26-24(31)32-14-21-19-10-4-2-8-17(19)18-9-3-5-11-20(18)21/h2-5,8-11,15-16,21H,6-7,12-14H2,1H3,(H,26,31)(H,29,30)/t15-,16+,25-/m1/s1
InChIKeyCIIVQRJXDLRAIH-ITNZAGEZSA-N
XLogP3.38
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,6S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid
CID 178193635
(1R,6S)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid
CID 178193538
(1R,6S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid
CID 178194120
(1R,6S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid
CID 178198417
(1R,6S)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid
CID 178198418
(1S,6R)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methoxypropanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid
CID 165454840
2-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid
CID 178198979
(3aS,6aS)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 178192696
2-ethyl-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 165445683
9H-fluoren-9-ylmethyl N-(1-amino-1-oxopropan-2-yl)carbamate
CID 22905931
(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)propanoic acid;hydrate
CID 45157536
2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;hydrochloride
CID 77247911

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-2-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid?
The IUPAC name of (1R,6S)-2-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid (CID 178193636) is (1R,6S)-2-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid.
What is the SMILES notation for (1R,6S)-2-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid?
The canonical SMILES for (1R,6S)-2-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid is C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCC[C@H]2C[C@]21C(=O)O.
What is the InChIKey of (1R,6S)-2-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid?
The InChIKey is CIIVQRJXDLRAIH-ITNZAGEZSA-N. The full InChI is InChI=1S/C25H26N2O5/c1-15(22(28)27-12-6-7-16-13-25(16,27)23(29)30)26-24(31)32-14-21-19-10-4-2-8-17(19)18-9-3-5-11-20(18)21/h2-5,8-11,15-16,21H,6-7,12-14H2,1H3,(H,26,31)(H,29,30)/t15-,16+,25-/m1/s1.
What are the key properties of (1R,6S)-2-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid?
(1R,6S)-2-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid has a molecular weight of 434.49 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-2-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid is sourced from PubChem (CID 178193636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).