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

C26H28N2O5 — CID 165494730

IUPAC(1R,6S)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
SMILESCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CC[C@@H]2C(C(=O)O)[C@@H]2C1
InChIInChI=1S/C26H28N2O5/c1-2-22(24(29)28-12-11-19-20(13-28)23(19)25(30)31)27-26(32)33-14-21-17-9-5-3-7-15(17)16-8-4-6-10-18(16)21/h3-10,19-23H,2,11-14H2,1H3,(H,27,32)(H,30,31)/t19-,20+,22?,23?/m0/s1
InChIKeyZVGISMWRIGWKGD-PGOHRPEISA-N
MW448.52 g/mol
LogP3.48
Rot. Bonds6

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

(1R,6S)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid (PubChem CID 165494730) has the molecular formula C26H28N2O5 and a molecular weight of 448.52 g/mol. Its IUPAC name is (1R,6S)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid.

Molecular Properties

Compound Name(1R,6S)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
PubChem CID165494730
Molecular FormulaC26H28N2O5
Molecular Weight448.52 g/mol
Exact Mass448.20
IUPAC Name(1R,6S)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
SMILESCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CC[C@@H]2C(C(=O)O)[C@@H]2C1
InChIInChI=1S/C26H28N2O5/c1-2-22(24(29)28-12-11-19-20(13-28)23(19)25(30)31)27-26(32)33-14-21-17-9-5-3-7-15(17)16-8-4-6-10-18(16)21/h3-10,19-23H,2,11-14H2,1H3,(H,27,32)(H,30,31)/t19-,20+,22?,23?/m0/s1
InChIKeyZVGISMWRIGWKGD-PGOHRPEISA-N
XLogP3.48
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,6R)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
CID 178193858
(1S,6R)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-4-ynoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
CID 178203050
(1S,6R)-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
CID 178193889
2-[4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-1,1-dioxo-1,4-thiazinan-2-yl]acetic acid
CID 165499625
(1R,6S)-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-dimethylpropanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
CID 165495784
1-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-3,3-dimethylpiperidine-2-carboxylic acid
CID 165471293
3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-pyrrolidin-1-ylbutanoic acid
CID 156691470
2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;N-methoxymethanamine
CID 91143180
(2S)-5-ethyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid
CID 171702819
(2S)-2-(1-acetylpiperidin-4-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 154706549
2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;9H-fluoren-9-ylmethyl N-(4-oxohexan-3-yl)carbamate;methanamine
CID 160943823
(2R,3S)-3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]oxolane-2-carboxylic acid
CID 178191827

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid?
The IUPAC name of (1R,6S)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid (CID 165494730) is (1R,6S)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid.
What is the SMILES notation for (1R,6S)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid?
The canonical SMILES for (1R,6S)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid is CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CC[C@@H]2C(C(=O)O)[C@@H]2C1.
What is the InChIKey of (1R,6S)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid?
The InChIKey is ZVGISMWRIGWKGD-PGOHRPEISA-N. The full InChI is InChI=1S/C26H28N2O5/c1-2-22(24(29)28-12-11-19-20(13-28)23(19)25(30)31)27-26(32)33-14-21-17-9-5-3-7-15(17)16-8-4-6-10-18(16)21/h3-10,19-23H,2,11-14H2,1H3,(H,27,32)(H,30,31)/t19-,20+,22?,23?/m0/s1.
What are the key properties of (1R,6S)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid?
(1R,6S)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid has a molecular weight of 448.52 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid is sourced from PubChem (CID 165494730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).