9H-fluoren-9-ylmethyl N-[(2S)-3-(2-benzyl-4-hydroxyphenyl)-1-chloro-1-oxopropan-2-yl]carbamate

C31H26ClNO4 — CID 74765178

IUPAC9H-fluoren-9-ylmethyl N-[(2S)-3-(2-benzyl-4-hydroxyphenyl)-1-chloro-1-oxopropan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccc(O)cc1Cc1ccccc1)C(=O)Cl)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C31H26ClNO4/c32-30(35)29(18-21-14-15-23(34)17-22(21)16-20-8-2-1-3-9-20)33-31(36)37-19-28-26-12-6-4-10-24(26)25-11-5-7-13-27(25)28/h1-15,17,28-29,34H,16,18-19H2,(H,33,36)/t29-/m0/s1
InChIKeyMNTGPHNDJLIMSU-LJAQVGFWSA-N
MW512.01 g/mol
LogP6.20
Rot. Bonds8

About 9H-fluoren-9-ylmethyl N-[(2S)-3-(2-benzyl-4-hydroxyphenyl)-1-chloro-1-oxopropan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2S)-3-(2-benzyl-4-hydroxyphenyl)-1-chloro-1-oxopropan-2-yl]carbamate (PubChem CID 74765178) has the molecular formula C31H26ClNO4 and a molecular weight of 512.01 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-3-(2-benzyl-4-hydroxyphenyl)-1-chloro-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(2S)-3-(2-benzyl-4-hydroxyphenyl)-1-chloro-1-oxopropan-2-yl]carbamate
PubChem CID74765178
Molecular FormulaC31H26ClNO4
Molecular Weight512.01 g/mol
Exact Mass511.16
IUPAC Name9H-fluoren-9-ylmethyl N-[(2S)-3-(2-benzyl-4-hydroxyphenyl)-1-chloro-1-oxopropan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccc(O)cc1Cc1ccccc1)C(=O)Cl)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C31H26ClNO4/c32-30(35)29(18-21-14-15-23(34)17-22(21)16-20-8-2-1-3-9-20)33-31(36)37-19-28-26-12-6-4-10-24(26)25-11-5-7-13-27(25)28/h1-15,17,28-29,34H,16,18-19H2,(H,33,36)/t29-/m0/s1
InChIKeyMNTGPHNDJLIMSU-LJAQVGFWSA-N
XLogP6.20
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.01
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxy-2-iodophenyl)propanoic acid
CID 139034401
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-fluoro-5-hydroxyphenyl)propanoic acid
CID 154725096
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-fluoro-4-hydroxyphenyl)propanoic acid
CID 139211263
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxy-2-methylsulfonylphenyl)propanoate
CID 91613047
9H-fluoren-9-ylmethyl N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 58868035
9H-fluoren-9-ylmethyl N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate
CID 2451967
3-(5-benzylthiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882739
9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 132525640
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 59063219
9H-fluoren-9-ylmethyl N-[(2R)-1-chloro-4-methyl-1-oxopentan-2-yl]carbamate
CID 56777281
amino (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 174627656
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-hydroxyphenyl)phenyl]propanoic acid
CID 68763814

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-3-(2-benzyl-4-hydroxyphenyl)-1-chloro-1-oxopropan-2-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-3-(2-benzyl-4-hydroxyphenyl)-1-chloro-1-oxopropan-2-yl]carbamate (CID 74765178) is 9H-fluoren-9-ylmethyl N-[(2S)-3-(2-benzyl-4-hydroxyphenyl)-1-chloro-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S)-3-(2-benzyl-4-hydroxyphenyl)-1-chloro-1-oxopropan-2-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S)-3-(2-benzyl-4-hydroxyphenyl)-1-chloro-1-oxopropan-2-yl]carbamate is O=C(N[C@@H](Cc1ccc(O)cc1Cc1ccccc1)C(=O)Cl)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S)-3-(2-benzyl-4-hydroxyphenyl)-1-chloro-1-oxopropan-2-yl]carbamate?
The InChIKey is MNTGPHNDJLIMSU-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H26ClNO4/c32-30(35)29(18-21-14-15-23(34)17-22(21)16-20-8-2-1-3-9-20)33-31(36)37-19-28-26-12-6-4-10-24(26)25-11-5-7-13-27(25)28/h1-15,17,28-29,34H,16,18-19H2,(H,33,36)/t29-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S)-3-(2-benzyl-4-hydroxyphenyl)-1-chloro-1-oxopropan-2-yl]carbamate?
9H-fluoren-9-ylmethyl N-[(2S)-3-(2-benzyl-4-hydroxyphenyl)-1-chloro-1-oxopropan-2-yl]carbamate has a molecular weight of 512.01 g/mol, XLogP of 6.20, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[(2S)-3-(2-benzyl-4-hydroxyphenyl)-1-chloro-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 74765178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).