2-[(3S,4S)-1-[(2S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)oxolane-2-carbonyl]-4-methylpyrrolidin-3-yl]acetic acid

C27H30N2O6 — CID 178196197

IUPAC2-[(3S,4S)-1-[(2S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)oxolane-2-carbonyl]-4-methylpyrrolidin-3-yl]acetic acid
SMILESC[C@@H]1CN(C(=O)[C@H]2OCC[C@H]2NC(=O)OCC2c3ccccc3-c3ccccc32)C[C@H]1CC(=O)O
InChIInChI=1S/C27H30N2O6/c1-16-13-29(14-17(16)12-24(30)31)26(32)25-23(10-11-34-25)28-27(33)35-15-22-20-8-4-2-6-18(20)19-7-3-5-9-21(19)22/h2-9,16-17,22-23,25H,10-15H2,1H3,(H,28,33)(H,30,31)/t16-,17-,23-,25+/m1/s1
InChIKeyQYTXFCZMFACOCF-XHLCJZQQSA-N
MW478.55 g/mol
LogP3.25
Rot. Bonds6

About 2-[(3S,4S)-1-[(2S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)oxolane-2-carbonyl]-4-methylpyrrolidin-3-yl]acetic acid

2-[(3S,4S)-1-[(2S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)oxolane-2-carbonyl]-4-methylpyrrolidin-3-yl]acetic acid (PubChem CID 178196197) has the molecular formula C27H30N2O6 and a molecular weight of 478.55 g/mol. Its IUPAC name is 2-[(3S,4S)-1-[(2S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)oxolane-2-carbonyl]-4-methylpyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,4S)-1-[(2S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)oxolane-2-carbonyl]-4-methylpyrrolidin-3-yl]acetic acid
PubChem CID178196197
Molecular FormulaC27H30N2O6
Molecular Weight478.55 g/mol
Exact Mass478.21
IUPAC Name2-[(3S,4S)-1-[(2S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)oxolane-2-carbonyl]-4-methylpyrrolidin-3-yl]acetic acid
SMILESC[C@@H]1CN(C(=O)[C@H]2OCC[C@H]2NC(=O)OCC2c3ccccc3-c3ccccc32)C[C@H]1CC(=O)O
InChIInChI=1S/C27H30N2O6/c1-16-13-29(14-17(16)12-24(30)31)26(32)25-23(10-11-34-25)28-27(33)35-15-22-20-8-4-2-6-18(20)19-7-3-5-9-21(19)22/h2-9,16-17,22-23,25H,10-15H2,1H3,(H,28,33)(H,30,31)/t16-,17-,23-,25+/m1/s1
InChIKeyQYTXFCZMFACOCF-XHLCJZQQSA-N
XLogP3.25
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3S,4S)-1-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-4-methylpyrrolidin-3-yl]acetic acid
CID 178196156
2-[(3S,4S)-1-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-4-methylpyrrolidin-3-yl]acetic acid
CID 178198303
2-[(2R)-1-[(2S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)oxolane-2-carbonyl]piperidin-2-yl]acetic acid
CID 178193554
1-[(2S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)oxolane-2-carbonyl]-3,6-dihydro-2H-pyridine-4-carboxylic acid
CID 178196331
1-[(2S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)oxolane-2-carbonyl]-2-methylpyrrolidine-3-carboxylic acid
CID 178195988
1-[(2S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)oxolane-2-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 178195889
(2S,3S)-1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)oxolane-2-carbonyl]-2-methylpiperidine-3-carboxylic acid
CID 178192293
2-[1-[(2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoyl]-4-methylpyrrolidin-3-yl]acetic acid
CID 165498922
2-[(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]acetic acid
CID 170899998
2-[[(2S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)oxolane-2-carbonyl]-methylamino]-2-methylpropanoic acid
CID 178202462
cis-(1S,2R)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)oxolane-2-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 178193574
(3R)-3-[[(2S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)oxolane-2-carbonyl]amino]pentanoic acid
CID 178196476

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-1-[(2S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)oxolane-2-carbonyl]-4-methylpyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S,4S)-1-[(2S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)oxolane-2-carbonyl]-4-methylpyrrolidin-3-yl]acetic acid (CID 178196197) is 2-[(3S,4S)-1-[(2S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)oxolane-2-carbonyl]-4-methylpyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S,4S)-1-[(2S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)oxolane-2-carbonyl]-4-methylpyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S,4S)-1-[(2S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)oxolane-2-carbonyl]-4-methylpyrrolidin-3-yl]acetic acid is C[C@@H]1CN(C(=O)[C@H]2OCC[C@H]2NC(=O)OCC2c3ccccc3-c3ccccc32)C[C@H]1CC(=O)O.
What is the InChIKey of 2-[(3S,4S)-1-[(2S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)oxolane-2-carbonyl]-4-methylpyrrolidin-3-yl]acetic acid?
The InChIKey is QYTXFCZMFACOCF-XHLCJZQQSA-N. The full InChI is InChI=1S/C27H30N2O6/c1-16-13-29(14-17(16)12-24(30)31)26(32)25-23(10-11-34-25)28-27(33)35-15-22-20-8-4-2-6-18(20)19-7-3-5-9-21(19)22/h2-9,16-17,22-23,25H,10-15H2,1H3,(H,28,33)(H,30,31)/t16-,17-,23-,25+/m1/s1.
What are the key properties of 2-[(3S,4S)-1-[(2S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)oxolane-2-carbonyl]-4-methylpyrrolidin-3-yl]acetic acid?
2-[(3S,4S)-1-[(2S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)oxolane-2-carbonyl]-4-methylpyrrolidin-3-yl]acetic acid has a molecular weight of 478.55 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-1-[(2S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)oxolane-2-carbonyl]-4-methylpyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 178196197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).