9H-fluoren-9-ylmethyl N-[(2S)-1-chloro-4-methyl-1-oxopent-4-en-2-yl]-N-methylcarbamate

C22H22ClNO3 — CID 171576135

IUPAC9H-fluoren-9-ylmethyl N-[(2S)-1-chloro-4-methyl-1-oxopent-4-en-2-yl]-N-methylcarbamate
SMILESC=C(C)C[C@@H](C(=O)Cl)N(C)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C22H22ClNO3/c1-14(2)12-20(21(23)25)24(3)22(26)27-13-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,19-20H,1,12-13H2,2-3H3/t20-/m0/s1
InChIKeyLSVQECWNKVEAFD-FQEVSTJZSA-N
MW383.88 g/mol
LogP4.97
Rot. Bonds6

About 9H-fluoren-9-ylmethyl N-[(2S)-1-chloro-4-methyl-1-oxopent-4-en-2-yl]-N-methylcarbamate

9H-fluoren-9-ylmethyl N-[(2S)-1-chloro-4-methyl-1-oxopent-4-en-2-yl]-N-methylcarbamate (PubChem CID 171576135) has the molecular formula C22H22ClNO3 and a molecular weight of 383.88 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-1-chloro-4-methyl-1-oxopent-4-en-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(2S)-1-chloro-4-methyl-1-oxopent-4-en-2-yl]-N-methylcarbamate
PubChem CID171576135
Molecular FormulaC22H22ClNO3
Molecular Weight383.88 g/mol
Exact Mass383.13
IUPAC Name9H-fluoren-9-ylmethyl N-[(2S)-1-chloro-4-methyl-1-oxopent-4-en-2-yl]-N-methylcarbamate
SMILESC=C(C)C[C@@H](C(=O)Cl)N(C)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C22H22ClNO3/c1-14(2)12-20(21(23)25)24(3)22(26)27-13-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,19-20H,1,12-13H2,2-3H3/t20-/m0/s1
InChIKeyLSVQECWNKVEAFD-FQEVSTJZSA-N
XLogP4.97
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl N-[(2S)-1-chloro-1-oxopentan-2-yl]-N-methylcarbamate
CID 176832325
4-(dimethylamino)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoic acid
CID 151522504
(2S)-4-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoic acid
CID 122173727
1-O-methyl 4-O-prop-2-enyl (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanedioate
CID 169230600
tert-butyl 4-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoate
CID 175492314
(2S)-3-(4-chlorophenoxy)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid
CID 146562456
9H-fluoren-9-ylmethyl N-amino-N-methylcarbamate
CID 10563828
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylsulfanylbutanoic acid
CID 57363978
(2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoic acid
CID 102331202
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]heptanoic acid
CID 95565913
(2S)-3-cyclopropyloxy-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid
CID 156691049
3-cyclopentyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid
CID 155894800

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-chloro-4-methyl-1-oxopent-4-en-2-yl]-N-methylcarbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-chloro-4-methyl-1-oxopent-4-en-2-yl]-N-methylcarbamate (CID 171576135) is 9H-fluoren-9-ylmethyl N-[(2S)-1-chloro-4-methyl-1-oxopent-4-en-2-yl]-N-methylcarbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S)-1-chloro-4-methyl-1-oxopent-4-en-2-yl]-N-methylcarbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S)-1-chloro-4-methyl-1-oxopent-4-en-2-yl]-N-methylcarbamate is C=C(C)C[C@@H](C(=O)Cl)N(C)C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S)-1-chloro-4-methyl-1-oxopent-4-en-2-yl]-N-methylcarbamate?
The InChIKey is LSVQECWNKVEAFD-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H22ClNO3/c1-14(2)12-20(21(23)25)24(3)22(26)27-13-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,19-20H,1,12-13H2,2-3H3/t20-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S)-1-chloro-4-methyl-1-oxopent-4-en-2-yl]-N-methylcarbamate?
9H-fluoren-9-ylmethyl N-[(2S)-1-chloro-4-methyl-1-oxopent-4-en-2-yl]-N-methylcarbamate has a molecular weight of 383.88 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[(2S)-1-chloro-4-methyl-1-oxopent-4-en-2-yl]-N-methylcarbamate is sourced from PubChem (CID 171576135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).