methyl N-[1-[benzyl(2,2-diethoxyethyl)amino]-3-oxopropan-2-yl]-N-(9H-fluoren-9-yl)carbamate

C31H36N2O5 — CID 87088133

IUPACmethyl N-[1-[benzyl(2,2-diethoxyethyl)amino]-3-oxopropan-2-yl]-N-(9H-fluoren-9-yl)carbamate
SMILESCCOC(CN(Cc1ccccc1)CC(C=O)N(C(=O)OC)C1c2ccccc2-c2ccccc21)OCC
InChIInChI=1S/C31H36N2O5/c1-4-37-29(38-5-2)21-32(19-23-13-7-6-8-14-23)20-24(22-34)33(31(35)36-3)30-27-17-11-9-15-25(27)26-16-10-12-18-28(26)30/h6-18,22,24,29-30H,4-5,19-21H2,1-3H3
InChIKeyPTGWRQBZDQGLST-UHFFFAOYSA-N
MW516.64 g/mol
LogP5.29
Rot. Bonds13

About methyl N-[1-[benzyl(2,2-diethoxyethyl)amino]-3-oxopropan-2-yl]-N-(9H-fluoren-9-yl)carbamate

methyl N-[1-[benzyl(2,2-diethoxyethyl)amino]-3-oxopropan-2-yl]-N-(9H-fluoren-9-yl)carbamate (PubChem CID 87088133) has the molecular formula C31H36N2O5 and a molecular weight of 516.64 g/mol. Its IUPAC name is methyl N-[1-[benzyl(2,2-diethoxyethyl)amino]-3-oxopropan-2-yl]-N-(9H-fluoren-9-yl)carbamate.

Molecular Properties

Compound Namemethyl N-[1-[benzyl(2,2-diethoxyethyl)amino]-3-oxopropan-2-yl]-N-(9H-fluoren-9-yl)carbamate
PubChem CID87088133
Molecular FormulaC31H36N2O5
Molecular Weight516.64 g/mol
Exact Mass516.26
IUPAC Namemethyl N-[1-[benzyl(2,2-diethoxyethyl)amino]-3-oxopropan-2-yl]-N-(9H-fluoren-9-yl)carbamate
SMILESCCOC(CN(Cc1ccccc1)CC(C=O)N(C(=O)OC)C1c2ccccc2-c2ccccc21)OCC
InChIInChI=1S/C31H36N2O5/c1-4-37-29(38-5-2)21-32(19-23-13-7-6-8-14-23)20-24(22-34)33(31(35)36-3)30-27-17-11-9-15-25(27)26-16-10-12-18-28(26)30/h6-18,22,24,29-30H,4-5,19-21H2,1-3H3
InChIKeyPTGWRQBZDQGLST-UHFFFAOYSA-N
XLogP5.29
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.64
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl N-[1-[benzyl(2,2-diethoxyethyl)amino]-3-oxopropan-2-yl]-N-(9H-fluoren-9-yl)carbamate with MolForge

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Related Compounds

(3R)-3-[9H-fluoren-9-yl(methoxycarbonyl)amino]butanoic acid
CID 70076002
3-[9H-fluoren-9-yl(methoxycarbonyl)amino]-4-phenylbutanoic acid
CID 53394977
1-[benzyl(2,2-diethoxyethyl)amino]-3-ethoxypropan-2-ol
CID 3838159
3-(diethoxyphosphorylmethoxy)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]propanoic acid
CID 87693964
4-[benzyl(2,2-diethoxyethyl)amino]-4-oxobutanoic acid
CID 67447375
2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-3-(4-nitrophenyl)propanoic acid
CID 76853877
(2S)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-2-naphthalen-2-ylacetic acid
CID 99909243
methyl (2R)-2-chloro-3-(dibenzylamino)propanoate
CID 11709488
(2S)-2-[2-(9H-fluoren-9-yl)-2-methoxycarbonylhydrazinyl]-3-methylbutanoic acid
CID 141108437
(111C)methyl N,N-dibenzylcarbamate
CID 10106358
methyl N-benzyl-N-methoxycarbonylcarbamate
CID 23462472
(2S)-5-amino-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid
CID 69014238

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[benzyl(2,2-diethoxyethyl)amino]-3-oxopropan-2-yl]-N-(9H-fluoren-9-yl)carbamate?
The IUPAC name of methyl N-[1-[benzyl(2,2-diethoxyethyl)amino]-3-oxopropan-2-yl]-N-(9H-fluoren-9-yl)carbamate (CID 87088133) is methyl N-[1-[benzyl(2,2-diethoxyethyl)amino]-3-oxopropan-2-yl]-N-(9H-fluoren-9-yl)carbamate.
What is the SMILES notation for methyl N-[1-[benzyl(2,2-diethoxyethyl)amino]-3-oxopropan-2-yl]-N-(9H-fluoren-9-yl)carbamate?
The canonical SMILES for methyl N-[1-[benzyl(2,2-diethoxyethyl)amino]-3-oxopropan-2-yl]-N-(9H-fluoren-9-yl)carbamate is CCOC(CN(Cc1ccccc1)CC(C=O)N(C(=O)OC)C1c2ccccc2-c2ccccc21)OCC.
What is the InChIKey of methyl N-[1-[benzyl(2,2-diethoxyethyl)amino]-3-oxopropan-2-yl]-N-(9H-fluoren-9-yl)carbamate?
The InChIKey is PTGWRQBZDQGLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O5/c1-4-37-29(38-5-2)21-32(19-23-13-7-6-8-14-23)20-24(22-34)33(31(35)36-3)30-27-17-11-9-15-25(27)26-16-10-12-18-28(26)30/h6-18,22,24,29-30H,4-5,19-21H2,1-3H3.
What are the key properties of methyl N-[1-[benzyl(2,2-diethoxyethyl)amino]-3-oxopropan-2-yl]-N-(9H-fluoren-9-yl)carbamate?
methyl N-[1-[benzyl(2,2-diethoxyethyl)amino]-3-oxopropan-2-yl]-N-(9H-fluoren-9-yl)carbamate has a molecular weight of 516.64 g/mol, XLogP of 5.29, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[benzyl(2,2-diethoxyethyl)amino]-3-oxopropan-2-yl]-N-(9H-fluoren-9-yl)carbamate is sourced from PubChem (CID 87088133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).