benzyl 3-(bicyclo[3.1.0]hexane-6-carbonylamino)-2-hydroxypropanoate

C17H21NO4 — CID 75440912

IUPACbenzyl 3-(bicyclo[3.1.0]hexane-6-carbonylamino)-2-hydroxypropanoate
SMILESO=C(OCc1ccccc1)C(O)CNC(=O)C1C2CCCC21
InChIInChI=1S/C17H21NO4/c19-14(17(21)22-10-11-5-2-1-3-6-11)9-18-16(20)15-12-7-4-8-13(12)15/h1-3,5-6,12-15,19H,4,7-10H2,(H,18,20)
InChIKeyFKWBRPPEODAQBR-UHFFFAOYSA-N
MW303.36 g/mol
LogP1.25
Rot. Bonds6

About benzyl 3-(bicyclo[3.1.0]hexane-6-carbonylamino)-2-hydroxypropanoate

benzyl 3-(bicyclo[3.1.0]hexane-6-carbonylamino)-2-hydroxypropanoate (PubChem CID 75440912) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is benzyl 3-(bicyclo[3.1.0]hexane-6-carbonylamino)-2-hydroxypropanoate.

Molecular Properties

Compound Namebenzyl 3-(bicyclo[3.1.0]hexane-6-carbonylamino)-2-hydroxypropanoate
PubChem CID75440912
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Namebenzyl 3-(bicyclo[3.1.0]hexane-6-carbonylamino)-2-hydroxypropanoate
SMILESO=C(OCc1ccccc1)C(O)CNC(=O)C1C2CCCC21
InChIInChI=1S/C17H21NO4/c19-14(17(21)22-10-11-5-2-1-3-6-11)9-18-16(20)15-12-7-4-8-13(12)15/h1-3,5-6,12-15,19H,4,7-10H2,(H,18,20)
InChIKeyFKWBRPPEODAQBR-UHFFFAOYSA-N
XLogP1.25
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-amino-2-phenylethyl)bicyclo[4.1.0]heptane-7-carboxamide
CID 81478648
N-[2-(2,6-dichlorophenyl)-2-hydroxyethyl]bicyclo[3.1.0]hexane-6-carboxamide
CID 111750736
benzyl N-(2-cyclobutyl-2-hydroxyethyl)carbamate
CID 131198455
benzyl 3-(4-aminobutanoylamino)-2-hydroxypropanoate
CID 150423836
3-hydroxy-4-oxo-4-phenylmethoxybutanoic acid
CID 14585849
benzyl 3-[(3-cyclopropyl-5-methyl-1,2-oxazole-4-carbonyl)amino]-2-hydroxypropanoate
CID 126815120
benzyl 3-[(3-amino-2-hydroxy-3-oxopropyl)carbamoyl]pyrrolidine-1-carboxylate
CID 154865844
benzyl (2S)-2-cyclopropylpropanoate
CID 59779045
benzyl (2S)-4-amino-2-hydroxy-4-oxobutanoate
CID 10922133
benzyl (2R)-4-amino-2-hydroxy-4-oxobutanoate
CID 11770072
N-[2-(4-tert-butylphenyl)-2-hydroxyethyl]bicyclo[3.1.0]hexane-6-carboxamide
CID 111750704
methyl (2S)-2-cyclopentyloxy-3-(phenylmethoxycarbonylamino)propanoate
CID 169233741

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(bicyclo[3.1.0]hexane-6-carbonylamino)-2-hydroxypropanoate?
The IUPAC name of benzyl 3-(bicyclo[3.1.0]hexane-6-carbonylamino)-2-hydroxypropanoate (CID 75440912) is benzyl 3-(bicyclo[3.1.0]hexane-6-carbonylamino)-2-hydroxypropanoate.
What is the SMILES notation for benzyl 3-(bicyclo[3.1.0]hexane-6-carbonylamino)-2-hydroxypropanoate?
The canonical SMILES for benzyl 3-(bicyclo[3.1.0]hexane-6-carbonylamino)-2-hydroxypropanoate is O=C(OCc1ccccc1)C(O)CNC(=O)C1C2CCCC21.
What is the InChIKey of benzyl 3-(bicyclo[3.1.0]hexane-6-carbonylamino)-2-hydroxypropanoate?
The InChIKey is FKWBRPPEODAQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c19-14(17(21)22-10-11-5-2-1-3-6-11)9-18-16(20)15-12-7-4-8-13(12)15/h1-3,5-6,12-15,19H,4,7-10H2,(H,18,20).
What are the key properties of benzyl 3-(bicyclo[3.1.0]hexane-6-carbonylamino)-2-hydroxypropanoate?
benzyl 3-(bicyclo[3.1.0]hexane-6-carbonylamino)-2-hydroxypropanoate has a molecular weight of 303.36 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(bicyclo[3.1.0]hexane-6-carbonylamino)-2-hydroxypropanoate is sourced from PubChem (CID 75440912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).