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

C26H28N2O6 — CID 165454840

IUPAC(1S,6R)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methoxypropanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid
SMILESCOC(CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCC[C@@H]2C[C@@]21C(=O)O
InChIInChI=1S/C26H28N2O6/c1-33-22(23(29)28-12-6-7-16-13-26(16,28)24(30)31)14-27-25(32)34-15-21-19-10-4-2-8-17(19)18-9-3-5-11-20(18)21/h2-5,8-11,16,21-22H,6-7,12-15H2,1H3,(H,27,32)(H,30,31)/t16-,22?,26+/m1/s1
InChIKeyRPPWWNVZGNNAJL-ALZQUROESA-N
MW464.52 g/mol
LogP3.01
Rot. Bonds7

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

(1S,6R)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methoxypropanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid (PubChem CID 165454840) has the molecular formula C26H28N2O6 and a molecular weight of 464.52 g/mol. Its IUPAC name is (1S,6R)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methoxypropanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methoxypropanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid
PubChem CID165454840
Molecular FormulaC26H28N2O6
Molecular Weight464.52 g/mol
Exact Mass464.19
IUPAC Name(1S,6R)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methoxypropanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid
SMILESCOC(CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCC[C@@H]2C[C@@]21C(=O)O
InChIInChI=1S/C26H28N2O6/c1-33-22(23(29)28-12-6-7-16-13-26(16,28)24(30)31)14-27-25(32)34-15-21-19-10-4-2-8-17(19)18-9-3-5-11-20(18)21/h2-5,8-11,16,21-22H,6-7,12-15H2,1H3,(H,27,32)(H,30,31)/t16-,22?,26+/m1/s1
InChIKeyRPPWWNVZGNNAJL-ALZQUROESA-N
XLogP3.01
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid
CID 178193636
(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-[(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)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
2-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid
CID 178198979
cis-(1R,2S)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methoxypropanoyl]amino]cycloheptane-1-carboxylic acid
CID 178195858
2-ethyl-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 165445683
[2-(9H-fluoren-9-ylmethoxycarbonylamino)-1-methoxyethyl] pyrrolidine-1-carboxylate
CID 178119297
(2S)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]pyrrolidine-1-carboxylic acid
CID 174166262
9H-fluoren-9-ylmethyl N-(3-hydroxy-2-methylpropyl)carbamate
CID 53397686

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methoxypropanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid?
The IUPAC name of (1S,6R)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methoxypropanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid (CID 165454840) is (1S,6R)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methoxypropanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methoxypropanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid?
The canonical SMILES for (1S,6R)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methoxypropanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid is COC(CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCC[C@@H]2C[C@@]21C(=O)O.
What is the InChIKey of (1S,6R)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methoxypropanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid?
The InChIKey is RPPWWNVZGNNAJL-ALZQUROESA-N. The full InChI is InChI=1S/C26H28N2O6/c1-33-22(23(29)28-12-6-7-16-13-26(16,28)24(30)31)14-27-25(32)34-15-21-19-10-4-2-8-17(19)18-9-3-5-11-20(18)21/h2-5,8-11,16,21-22H,6-7,12-15H2,1H3,(H,27,32)(H,30,31)/t16-,22?,26+/m1/s1.
What are the key properties of (1S,6R)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methoxypropanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid?
(1S,6R)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methoxypropanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid has a molecular weight of 464.52 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methoxypropanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid is sourced from PubChem (CID 165454840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).