butyl N-(6-bicyclo[3.1.0]hexa-1(6),2,4-trienyl)carbamate;2-hydroxypropanoic acid

C14H19NO5 — CID 68610690

IUPACbutyl N-(6-bicyclo[3.1.0]hexa-1(6),2,4-trienyl)carbamate;2-hydroxypropanoic acid
SMILESCC(O)C(=O)O.CCCCOC(=O)Nc1c2cccc1-2
InChIInChI=1S/C11H13NO2.C3H6O3/c1-2-3-7-14-11(13)12-10-8-5-4-6-9(8)10;1-2(4)3(5)6/h4-6H,2-3,7H2,1H3,(H,12,13);2,4H,1H3,(H,5,6)
InChIKeyBTEAGLILHOKTBX-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.47
Rot. Bonds5

About butyl N-(6-bicyclo[3.1.0]hexa-1(6),2,4-trienyl)carbamate;2-hydroxypropanoic acid

butyl N-(6-bicyclo[3.1.0]hexa-1(6),2,4-trienyl)carbamate;2-hydroxypropanoic acid (PubChem CID 68610690) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is butyl N-(6-bicyclo[3.1.0]hexa-1(6),2,4-trienyl)carbamate;2-hydroxypropanoic acid.

Molecular Properties

Compound Namebutyl N-(6-bicyclo[3.1.0]hexa-1(6),2,4-trienyl)carbamate;2-hydroxypropanoic acid
PubChem CID68610690
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Namebutyl N-(6-bicyclo[3.1.0]hexa-1(6),2,4-trienyl)carbamate;2-hydroxypropanoic acid
SMILESCC(O)C(=O)O.CCCCOC(=O)Nc1c2cccc1-2
InChIInChI=1S/C11H13NO2.C3H6O3/c1-2-3-7-14-11(13)12-10-8-5-4-6-9(8)10;1-2(4)3(5)6/h4-6H,2-3,7H2,1H3,(H,12,13);2,4H,1H3,(H,5,6)
InChIKeyBTEAGLILHOKTBX-UHFFFAOYSA-N
XLogP2.47
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butyl N-(6-bicyclo[3.1.0]hexa-1(6),2,4-trienyl)carbamate;2-hydroxypropanoic acid with MolForge

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Related Compounds

butyl N-(2,6-diethylphenyl)carbamate
CID 19174090
octadecyl N-(2,6-dimethylphenyl)carbamate
CID 10002058
butyl N-(1-phenylethyl)carbamate
CID 571821
3-(butoxycarbonylamino)benzoic acid
CID 70253445
dodecyl N-phenylcarbamate
CID 521818
butyl (2S)-2-aminopropanoate;2-hydroxypropanoic acid
CID 87380952
3-(butoxycarbonylamino)-2-methylpropanoic acid
CID 87548601
butyl N-[4-[4-(butoxycarbonylamino)phenyl]phenyl]carbamate
CID 70896336
ethyl 2-(butoxycarbonylamino)-3-nitrobenzoate
CID 69150254
butyl N-[(1R)-1-naphthalen-1-ylethyl]carbamate
CID 125470407
2-[3-(butoxycarbonylamino)phenyl]acetic acid
CID 70264268
(2R)-2-(butoxycarbonylamino)-3-(3-hydroxyphenyl)propanoic acid
CID 140538426

Frequently Asked Questions

What is the IUPAC name of butyl N-(6-bicyclo[3.1.0]hexa-1(6),2,4-trienyl)carbamate;2-hydroxypropanoic acid?
The IUPAC name of butyl N-(6-bicyclo[3.1.0]hexa-1(6),2,4-trienyl)carbamate;2-hydroxypropanoic acid (CID 68610690) is butyl N-(6-bicyclo[3.1.0]hexa-1(6),2,4-trienyl)carbamate;2-hydroxypropanoic acid.
What is the SMILES notation for butyl N-(6-bicyclo[3.1.0]hexa-1(6),2,4-trienyl)carbamate;2-hydroxypropanoic acid?
The canonical SMILES for butyl N-(6-bicyclo[3.1.0]hexa-1(6),2,4-trienyl)carbamate;2-hydroxypropanoic acid is CC(O)C(=O)O.CCCCOC(=O)Nc1c2cccc1-2.
What is the InChIKey of butyl N-(6-bicyclo[3.1.0]hexa-1(6),2,4-trienyl)carbamate;2-hydroxypropanoic acid?
The InChIKey is BTEAGLILHOKTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2.C3H6O3/c1-2-3-7-14-11(13)12-10-8-5-4-6-9(8)10;1-2(4)3(5)6/h4-6H,2-3,7H2,1H3,(H,12,13);2,4H,1H3,(H,5,6).
What are the key properties of butyl N-(6-bicyclo[3.1.0]hexa-1(6),2,4-trienyl)carbamate;2-hydroxypropanoic acid?
butyl N-(6-bicyclo[3.1.0]hexa-1(6),2,4-trienyl)carbamate;2-hydroxypropanoic acid has a molecular weight of 281.31 g/mol, XLogP of 2.47, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-(6-bicyclo[3.1.0]hexa-1(6),2,4-trienyl)carbamate;2-hydroxypropanoic acid is sourced from PubChem (CID 68610690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).