1-[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]-3-methylpyrrolidine-3-carboxylic acid

C27H30N2O6 — CID 178193340

IUPAC1-[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)[C@H]2OCC[C@H]2CNC(=O)OCC2c3ccccc3-c3ccccc32)C1
InChIInChI=1S/C27H30N2O6/c1-27(25(31)32)11-12-29(16-27)24(30)23-17(10-13-34-23)14-28-26(33)35-15-22-20-8-4-2-6-18(20)19-7-3-5-9-21(19)22/h2-9,17,22-23H,10-16H2,1H3,(H,28,33)(H,31,32)/t17-,23-,27?/m0/s1
InChIKeyNOMXPNKEIJAPMU-OTUUJMMRSA-N
MW478.55 g/mol
LogP3.25
Rot. Bonds6

About 1-[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]-3-methylpyrrolidine-3-carboxylic acid

1-[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 178193340) has the molecular formula C27H30N2O6 and a molecular weight of 478.55 g/mol. Its IUPAC name is 1-[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID178193340
Molecular FormulaC27H30N2O6
Molecular Weight478.55 g/mol
Exact Mass478.21
IUPAC Name1-[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)[C@H]2OCC[C@H]2CNC(=O)OCC2c3ccccc3-c3ccccc32)C1
InChIInChI=1S/C27H30N2O6/c1-27(25(31)32)11-12-29(16-27)24(30)23-17(10-13-34-23)14-28-26(33)35-15-22-20-8-4-2-6-18(20)19-7-3-5-9-21(19)22/h2-9,17,22-23H,10-16H2,1H3,(H,28,33)(H,31,32)/t17-,23-,27?/m0/s1
InChIKeyNOMXPNKEIJAPMU-OTUUJMMRSA-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

1-[(2S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)oxolane-2-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 178195889
(2S)-1-[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]-2-methylpyrrolidine-2-carboxylic acid
CID 178192557
1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-3-methylpiperidine-3-carboxylic acid
CID 178195821
4-[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]morpholine-2-carboxylic acid
CID 178192493
3-ethyl-1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid
CID 178195550
2-[2-[[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]amino]ethylsulfanyl]acetic acid
CID 178198746
3-[[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 178193341
(2S,3S)-2-[[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]amino]-3-methylpentanoic acid
CID 178194074
2-[[[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]amino]methyl]-2-methylbutanoic acid
CID 178193369
3-[[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]-propylamino]propanoic acid
CID 178193354
4-[[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]amino]-3-methoxybutanoic acid
CID 178193313
5-[[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]amino]-3-methylpentanoic acid
CID 178191768

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]-3-methylpyrrolidine-3-carboxylic acid (CID 178193340) is 1-[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)[C@H]2OCC[C@H]2CNC(=O)OCC2c3ccccc3-c3ccccc32)C1.
What is the InChIKey of 1-[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is NOMXPNKEIJAPMU-OTUUJMMRSA-N. The full InChI is InChI=1S/C27H30N2O6/c1-27(25(31)32)11-12-29(16-27)24(30)23-17(10-13-34-23)14-28-26(33)35-15-22-20-8-4-2-6-18(20)19-7-3-5-9-21(19)22/h2-9,17,22-23H,10-16H2,1H3,(H,28,33)(H,31,32)/t17-,23-,27?/m0/s1.
What are the key properties of 1-[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]-3-methylpyrrolidine-3-carboxylic 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 1-[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 178193340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).