9H-fluoren-9-ylmethyl (2S)-2-[[2-(methylamino)phenyl]carbamoyl]pyrrolidine-1-carboxylate

C27H27N3O3 — CID 59454334

IUPAC9H-fluoren-9-ylmethyl (2S)-2-[[2-(methylamino)phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCNc1ccccc1NC(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H27N3O3/c1-28-23-13-6-7-14-24(23)29-26(31)25-15-8-16-30(25)27(32)33-17-22-20-11-4-2-9-18(20)19-10-3-5-12-21(19)22/h2-7,9-14,22,25,28H,8,15-17H2,1H3,(H,29,31)/t25-/m0/s1
InChIKeyIEHYOQVRCMJBQK-VWLOTQADSA-N
MW441.53 g/mol
LogP5.08
Rot. Bonds5

About 9H-fluoren-9-ylmethyl (2S)-2-[[2-(methylamino)phenyl]carbamoyl]pyrrolidine-1-carboxylate

9H-fluoren-9-ylmethyl (2S)-2-[[2-(methylamino)phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 59454334) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl (2S)-2-[[2-(methylamino)phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl (2S)-2-[[2-(methylamino)phenyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID59454334
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC Name9H-fluoren-9-ylmethyl (2S)-2-[[2-(methylamino)phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCNc1ccccc1NC(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H27N3O3/c1-28-23-13-6-7-14-24(23)29-26(31)25-15-8-16-30(25)27(32)33-17-22-20-11-4-2-9-18(20)19-10-3-5-12-21(19)22/h2-7,9-14,22,25,28H,8,15-17H2,1H3,(H,29,31)/t25-/m0/s1
InChIKeyIEHYOQVRCMJBQK-VWLOTQADSA-N
XLogP5.08
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;2-[[1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]amino]benzoic acid
CID 90762068
9H-fluoren-9-ylmethyl (2S)-2-[[(2R)-1-(benzhydrylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 67892308
(2S)-1-[(2R)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 96531841
(2R)-1-(9H-fluoren-9-ylmethoxycarbonyl)azepane-2-carboxylic acid
CID 96567444
9H-fluoren-9-ylmethyl (2S)-2-(2,2,2-triphenylacetyl)pyrrolidine-1-carboxylate
CID 175704806
2-(butylaminomethyl)-3-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]amino]propanoic acid
CID 139720894
methyl 2-[(2-bromophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 110754602
2-methylpropyl (2S)-2-[(2-fluorophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 126009168
9H-fluoren-9-ylmethyl (1R)-1-[(2S)-2-[[4-[4-[[(2S)-1-[(1R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 89077881
9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 175704313
9H-fluoren-9-ylmethyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate
CID 10872065
4-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]oxymethyl]benzoic acid
CID 10254180

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl (2S)-2-[[2-(methylamino)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl (2S)-2-[[2-(methylamino)phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 59454334) is 9H-fluoren-9-ylmethyl (2S)-2-[[2-(methylamino)phenyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl (2S)-2-[[2-(methylamino)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl (2S)-2-[[2-(methylamino)phenyl]carbamoyl]pyrrolidine-1-carboxylate is CNc1ccccc1NC(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl (2S)-2-[[2-(methylamino)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is IEHYOQVRCMJBQK-VWLOTQADSA-N. The full InChI is InChI=1S/C27H27N3O3/c1-28-23-13-6-7-14-24(23)29-26(31)25-15-8-16-30(25)27(32)33-17-22-20-11-4-2-9-18(20)19-10-3-5-12-21(19)22/h2-7,9-14,22,25,28H,8,15-17H2,1H3,(H,29,31)/t25-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl (2S)-2-[[2-(methylamino)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
9H-fluoren-9-ylmethyl (2S)-2-[[2-(methylamino)phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 441.53 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl (2S)-2-[[2-(methylamino)phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59454334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).