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

C27H30N2O5 — CID 165495784

IUPAC(1R,6S)-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-dimethylpropanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
SMILESCC(C)(CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CC[C@@H]2C(C(=O)O)[C@@H]2C1
InChIInChI=1S/C27H30N2O5/c1-27(2,25(32)29-12-11-20-21(13-29)23(20)24(30)31)15-28-26(33)34-14-22-18-9-5-3-7-16(18)17-8-4-6-10-19(17)22/h3-10,20-23H,11-15H2,1-2H3,(H,28,33)(H,30,31)/t20-,21+,23?/m0/s1
InChIKeyYWVKNQAYJWYTBO-ZOAFEQKISA-N
MW462.55 g/mol
LogP3.73
Rot. Bonds6

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

(1R,6S)-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-dimethylpropanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid (PubChem CID 165495784) has the molecular formula C27H30N2O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is (1R,6S)-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-dimethylpropanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid.

Molecular Properties

Compound Name(1R,6S)-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-dimethylpropanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
PubChem CID165495784
Molecular FormulaC27H30N2O5
Molecular Weight462.55 g/mol
Exact Mass462.22
IUPAC Name(1R,6S)-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-dimethylpropanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
SMILESCC(C)(CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CC[C@@H]2C(C(=O)O)[C@@H]2C1
InChIInChI=1S/C27H30N2O5/c1-27(2,25(32)29-12-11-20-21(13-29)23(20)24(30)31)15-28-26(33)34-14-22-18-9-5-3-7-16(18)17-8-4-6-10-19(17)22/h3-10,20-23H,11-15H2,1-2H3,(H,28,33)(H,30,31)/t20-,21+,23?/m0/s1
InChIKeyYWVKNQAYJWYTBO-ZOAFEQKISA-N
XLogP3.73
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-dimethylpropanoyl]pyrrolidin-3-yl]propanoic acid
CID 165459626
(1S,6R)-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
CID 178193889
3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 165478904
(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-[2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-4-ynoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
CID 178203050
9H-fluoren-9-ylmethyl N-(3-hydroxy-2,2-dimethylpropyl)carbamate
CID 102476302
trans-(1R,2S)-2-[[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-dimethylpropanoyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 178192312
trans-(1R,2S)-2-[[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-dimethylpropanoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 178193521
1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]azetidine-3-carboxylic acid
CID 165494853
3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)oxolane-3-carbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 165478140
3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2,2-dimethylpropanoic acid
CID 178196003

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-dimethylpropanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid?
The IUPAC name of (1R,6S)-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-dimethylpropanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid (CID 165495784) is (1R,6S)-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-dimethylpropanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid.
What is the SMILES notation for (1R,6S)-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-dimethylpropanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid?
The canonical SMILES for (1R,6S)-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-dimethylpropanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid is CC(C)(CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CC[C@@H]2C(C(=O)O)[C@@H]2C1.
What is the InChIKey of (1R,6S)-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-dimethylpropanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid?
The InChIKey is YWVKNQAYJWYTBO-ZOAFEQKISA-N. The full InChI is InChI=1S/C27H30N2O5/c1-27(2,25(32)29-12-11-20-21(13-29)23(20)24(30)31)15-28-26(33)34-14-22-18-9-5-3-7-16(18)17-8-4-6-10-19(17)22/h3-10,20-23H,11-15H2,1-2H3,(H,28,33)(H,30,31)/t20-,21+,23?/m0/s1.
What are the key properties of (1R,6S)-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-dimethylpropanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid?
(1R,6S)-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-dimethylpropanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid has a molecular weight of 462.55 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-dimethylpropanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid is sourced from PubChem (CID 165495784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).