[(2S)-2,3,3-trimethylbutyl] N-(4-methyl-2-oxochromen-7-yl)carbamate

C18H23NO4 — CID 146254066

IUPAC[(2S)-2,3,3-trimethylbutyl] N-(4-methyl-2-oxochromen-7-yl)carbamate
SMILESCc1cc(=O)oc2cc(NC(=O)OC[C@@H](C)C(C)(C)C)ccc12
InChIInChI=1S/C18H23NO4/c1-11-8-16(20)23-15-9-13(6-7-14(11)15)19-17(21)22-10-12(2)18(3,4)5/h6-9,12H,10H2,1-5H3,(H,19,21)/t12-/m1/s1
InChIKeyGMXWJNZUOQFZBF-GFCCVEGCSA-N
MW317.38 g/mol
LogP4.33
Rot. Bonds3

About [(2S)-2,3,3-trimethylbutyl] N-(4-methyl-2-oxochromen-7-yl)carbamate

[(2S)-2,3,3-trimethylbutyl] N-(4-methyl-2-oxochromen-7-yl)carbamate (PubChem CID 146254066) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is [(2S)-2,3,3-trimethylbutyl] N-(4-methyl-2-oxochromen-7-yl)carbamate.

Molecular Properties

Compound Name[(2S)-2,3,3-trimethylbutyl] N-(4-methyl-2-oxochromen-7-yl)carbamate
PubChem CID146254066
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Name[(2S)-2,3,3-trimethylbutyl] N-(4-methyl-2-oxochromen-7-yl)carbamate
SMILESCc1cc(=O)oc2cc(NC(=O)OC[C@@H](C)C(C)(C)C)ccc12
InChIInChI=1S/C18H23NO4/c1-11-8-16(20)23-15-9-13(6-7-14(11)15)19-17(21)22-10-12(2)18(3,4)5/h6-9,12H,10H2,1-5H3,(H,19,21)/t12-/m1/s1
InChIKeyGMXWJNZUOQFZBF-GFCCVEGCSA-N
XLogP4.33
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl N-(4-methyl-2-oxochromen-7-yl)carbamate
CID 3690863
2-amino-N-(4-methyl-2-oxochromen-7-yl)acetamide
CID 688482
ethyl N-[4-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-2-oxochromen-7-yl]carbamate
CID 43061695
2-amino-4-methyl-N-(4-methyl-2-oxochromen-7-yl)pentanamide
CID 5141464
1-tert-butyl-3-(4-methyl-2-oxochromen-7-yl)urea
CID 110749119
tert-butyl (3R)-3-amino-4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoate
CID 122173666
tert-butyl N-[4-[3-[(4-methyl-2-oxochromen-7-yl)amino]-3-oxopropyl]phenyl]carbamate
CID 134137608
(2S)-2-amino-N-(4-methyl-2-oxochromen-7-yl)-4-sulfanylbutanamide
CID 71774819
4-[(4-methyl-2-oxochromen-7-yl)carbamoyl]benzoic acid
CID 134155841
N-(4-methyl-2-oxochromen-7-yl)-2-phenoxypropanamide
CID 16551217
2,5-diamino-N-(4-methyl-2-oxochromen-7-yl)pentanamide
CID 74319438
4-bromo-N-(4-methyl-2-oxochromen-7-yl)benzamide
CID 2675719

Frequently Asked Questions

What is the IUPAC name of [(2S)-2,3,3-trimethylbutyl] N-(4-methyl-2-oxochromen-7-yl)carbamate?
The IUPAC name of [(2S)-2,3,3-trimethylbutyl] N-(4-methyl-2-oxochromen-7-yl)carbamate (CID 146254066) is [(2S)-2,3,3-trimethylbutyl] N-(4-methyl-2-oxochromen-7-yl)carbamate.
What is the SMILES notation for [(2S)-2,3,3-trimethylbutyl] N-(4-methyl-2-oxochromen-7-yl)carbamate?
The canonical SMILES for [(2S)-2,3,3-trimethylbutyl] N-(4-methyl-2-oxochromen-7-yl)carbamate is Cc1cc(=O)oc2cc(NC(=O)OC[C@@H](C)C(C)(C)C)ccc12.
What is the InChIKey of [(2S)-2,3,3-trimethylbutyl] N-(4-methyl-2-oxochromen-7-yl)carbamate?
The InChIKey is GMXWJNZUOQFZBF-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H23NO4/c1-11-8-16(20)23-15-9-13(6-7-14(11)15)19-17(21)22-10-12(2)18(3,4)5/h6-9,12H,10H2,1-5H3,(H,19,21)/t12-/m1/s1.
What are the key properties of [(2S)-2,3,3-trimethylbutyl] N-(4-methyl-2-oxochromen-7-yl)carbamate?
[(2S)-2,3,3-trimethylbutyl] N-(4-methyl-2-oxochromen-7-yl)carbamate has a molecular weight of 317.38 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2,3,3-trimethylbutyl] N-(4-methyl-2-oxochromen-7-yl)carbamate is sourced from PubChem (CID 146254066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).