3-[1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-dimethylpropanoyl]pyrrolidin-3-yl]propanoic acid

C27H32N2O5 — CID 165459626

IUPAC3-[1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-dimethylpropanoyl]pyrrolidin-3-yl]propanoic acid
SMILESCC(C)(CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCC(CCC(=O)O)C1
InChIInChI=1S/C27H32N2O5/c1-27(2,25(32)29-14-13-18(15-29)11-12-24(30)31)17-28-26(33)34-16-23-21-9-5-3-7-19(21)20-8-4-6-10-22(20)23/h3-10,18,23H,11-17H2,1-2H3,(H,28,33)(H,30,31)
InChIKeyGJRVVFOOCXKDMT-UHFFFAOYSA-N
MW464.56 g/mol
LogP4.26
Rot. Bonds8

About 3-[1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-dimethylpropanoyl]pyrrolidin-3-yl]propanoic acid

3-[1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-dimethylpropanoyl]pyrrolidin-3-yl]propanoic acid (PubChem CID 165459626) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is 3-[1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-dimethylpropanoyl]pyrrolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-dimethylpropanoyl]pyrrolidin-3-yl]propanoic acid
PubChem CID165459626
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Name3-[1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-dimethylpropanoyl]pyrrolidin-3-yl]propanoic acid
SMILESCC(C)(CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCC(CCC(=O)O)C1
InChIInChI=1S/C27H32N2O5/c1-27(2,25(32)29-14-13-18(15-29)11-12-24(30)31)17-28-26(33)34-16-23-21-9-5-3-7-19(21)20-8-4-6-10-22(20)23/h3-10,18,23H,11-17H2,1-2H3,(H,28,33)(H,30,31)
InChIKeyGJRVVFOOCXKDMT-UHFFFAOYSA-N
XLogP4.26
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,6S)-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-dimethylpropanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
CID 165495784
3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 165478904
3-[1-[5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1,3-oxazole-4-carbonyl]azetidin-3-yl]propanoic acid
CID 165447278
9H-fluoren-9-ylmethyl N-(3-hydroxy-2,2-dimethylpropyl)carbamate
CID 102476302
3-[1-[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]azetidin-3-yl]propanoic acid
CID 178202494
3-[1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)oxolane-3-carbonyl]azetidin-3-yl]propanoic acid
CID 165499462
9H-fluoren-9-ylmethyl 3-aminopyrrolidine-1-carboxylate
CID 2756439
9H-fluoren-9-ylmethyl 4-[3-(1-methylpiperidin-4-yl)propyl]piperidine-1-carboxylate
CID 139393952
1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]azetidine-3-carboxylic acid
CID 165494853
(3S)-4-(dimethylamino)-3-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-dimethylpropanoyl]-methylamino]-4-oxobutanoic acid
CID 167139956
2-[1-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-methylbutanoyl]piperidin-2-yl]acetic acid
CID 165446924
9H-fluoren-9-ylmethyl 4-(hydroxymethyl)piperidine-1-carboxylate
CID 63310303

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-dimethylpropanoyl]pyrrolidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-dimethylpropanoyl]pyrrolidin-3-yl]propanoic acid (CID 165459626) is 3-[1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-dimethylpropanoyl]pyrrolidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-dimethylpropanoyl]pyrrolidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-dimethylpropanoyl]pyrrolidin-3-yl]propanoic acid is CC(C)(CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCC(CCC(=O)O)C1.
What is the InChIKey of 3-[1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-dimethylpropanoyl]pyrrolidin-3-yl]propanoic acid?
The InChIKey is GJRVVFOOCXKDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O5/c1-27(2,25(32)29-14-13-18(15-29)11-12-24(30)31)17-28-26(33)34-16-23-21-9-5-3-7-19(21)20-8-4-6-10-22(20)23/h3-10,18,23H,11-17H2,1-2H3,(H,28,33)(H,30,31).
What are the key properties of 3-[1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-dimethylpropanoyl]pyrrolidin-3-yl]propanoic acid?
3-[1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-dimethylpropanoyl]pyrrolidin-3-yl]propanoic acid has a molecular weight of 464.56 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-dimethylpropanoyl]pyrrolidin-3-yl]propanoic acid is sourced from PubChem (CID 165459626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).