(3R,4R)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoyl]-3,4-dimethylpyrrolidine-3-carboxylic acid

C27H30N2O5 — CID 178198526

IUPAC(3R,4R)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoyl]-3,4-dimethylpyrrolidine-3-carboxylic acid
SMILESC=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1C[C@H](C)[C@@](C)(C(=O)O)C1
InChIInChI=1S/C27H30N2O5/c1-4-9-23(24(30)29-14-17(2)27(3,16-29)25(31)32)28-26(33)34-15-22-20-12-7-5-10-18(20)19-11-6-8-13-21(19)22/h4-8,10-13,17,22-23H,1,9,14-16H2,2-3H3,(H,28,33)(H,31,32)/t17-,23?,27-/m0/s1
InChIKeyNPUFILIKOWUTAZ-UNPBGGOKSA-N
MW462.55 g/mol
LogP4.04
Rot. Bonds7

About (3R,4R)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoyl]-3,4-dimethylpyrrolidine-3-carboxylic acid

(3R,4R)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoyl]-3,4-dimethylpyrrolidine-3-carboxylic acid (PubChem CID 178198526) has the molecular formula C27H30N2O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is (3R,4R)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoyl]-3,4-dimethylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoyl]-3,4-dimethylpyrrolidine-3-carboxylic acid
PubChem CID178198526
Molecular FormulaC27H30N2O5
Molecular Weight462.55 g/mol
Exact Mass462.22
IUPAC Name(3R,4R)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoyl]-3,4-dimethylpyrrolidine-3-carboxylic acid
SMILESC=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1C[C@H](C)[C@@](C)(C(=O)O)C1
InChIInChI=1S/C27H30N2O5/c1-4-9-23(24(30)29-14-17(2)27(3,16-29)25(31)32)28-26(33)34-15-22-20-12-7-5-10-18(20)19-11-6-8-13-21(19)22/h4-8,10-13,17,22-23H,1,9,14-16H2,2-3H3,(H,28,33)(H,31,32)/t17-,23?,27-/m0/s1
InChIKeyNPUFILIKOWUTAZ-UNPBGGOKSA-N
XLogP4.04
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3R,4R)-1-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]-3,4-dimethylpyrrolidine-3-carboxylic acid
CID 178191337
(3R,4R)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]-3,4-dimethylpyrrolidine-3-carboxylic acid
CID 178193214
(3S,4S)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-3,4-dimethylpyrrolidine-3-carboxylic acid
CID 165495085
(3R,4R)-1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]-3,4-dimethylpyrrolidine-3-carboxylic acid
CID 178202916
(3R,4R)-1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]-3,4-dimethylpyrrolidine-3-carboxylic acid
CID 178192706
2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoic acid
CID 4052587
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoate
CID 10569941
2-[cyclopropyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoyl]amino]acetic acid
CID 165459983
(3R,4R)-1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopent-2-ene-1-carbonyl]-3,4-dimethylpyrrolidine-3-carboxylic acid
CID 178194929
benzyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoate
CID 102217159
bis(prop-2-enyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
CID 102479998
(3R,4R)-1-[1-benzyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-3-carbonyl]-3,4-dimethylpyrrolidine-3-carboxylic acid
CID 178193229

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoyl]-3,4-dimethylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoyl]-3,4-dimethylpyrrolidine-3-carboxylic acid (CID 178198526) is (3R,4R)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoyl]-3,4-dimethylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoyl]-3,4-dimethylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoyl]-3,4-dimethylpyrrolidine-3-carboxylic acid is C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1C[C@H](C)[C@@](C)(C(=O)O)C1.
What is the InChIKey of (3R,4R)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoyl]-3,4-dimethylpyrrolidine-3-carboxylic acid?
The InChIKey is NPUFILIKOWUTAZ-UNPBGGOKSA-N. The full InChI is InChI=1S/C27H30N2O5/c1-4-9-23(24(30)29-14-17(2)27(3,16-29)25(31)32)28-26(33)34-15-22-20-12-7-5-10-18(20)19-11-6-8-13-21(19)22/h4-8,10-13,17,22-23H,1,9,14-16H2,2-3H3,(H,28,33)(H,31,32)/t17-,23?,27-/m0/s1.
What are the key properties of (3R,4R)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoyl]-3,4-dimethylpyrrolidine-3-carboxylic acid?
(3R,4R)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoyl]-3,4-dimethylpyrrolidine-3-carboxylic acid has a molecular weight of 462.55 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoyl]-3,4-dimethylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 178198526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).