(3-methyloxetan-3-yl)methyl 4-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]benzoate

C17H21NO4 — CID 94796411

IUPAC(3-methyloxetan-3-yl)methyl 4-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]benzoate
SMILESC[C@H]1C[C@@H]1C(=O)Nc1ccc(C(=O)OCC2(C)COC2)cc1
InChIInChI=1S/C17H21NO4/c1-11-7-14(11)15(19)18-13-5-3-12(4-6-13)16(20)22-10-17(2)8-21-9-17/h3-6,11,14H,7-10H2,1-2H3,(H,18,19)/t11-,14-/m0/s1
InChIKeyRDHLIJUACZAKIG-FZMZJTMJSA-N
MW303.36 g/mol
LogP2.47
Rot. Bonds5

About (3-methyloxetan-3-yl)methyl 4-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]benzoate

(3-methyloxetan-3-yl)methyl 4-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]benzoate (PubChem CID 94796411) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is (3-methyloxetan-3-yl)methyl 4-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]benzoate.

Molecular Properties

Compound Name(3-methyloxetan-3-yl)methyl 4-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]benzoate
PubChem CID94796411
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name(3-methyloxetan-3-yl)methyl 4-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]benzoate
SMILESC[C@H]1C[C@@H]1C(=O)Nc1ccc(C(=O)OCC2(C)COC2)cc1
InChIInChI=1S/C17H21NO4/c1-11-7-14(11)15(19)18-13-5-3-12(4-6-13)16(20)22-10-17(2)8-21-9-17/h3-6,11,14H,7-10H2,1-2H3,(H,18,19)/t11-,14-/m0/s1
InChIKeyRDHLIJUACZAKIG-FZMZJTMJSA-N
XLogP2.47
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3-methyloxetan-3-yl)methyl 4-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]benzoate
CID 7741315
(2-methylcyclopropyl)methyl 4-[(2-methylcyclopropanecarbonyl)amino]benzoate
CID 47980702
[(2S)-2-morpholin-4-ylpropyl] 4-[[(1R,2S)-2-methylcyclopropanecarbonyl]amino]benzoate
CID 100724027
(3-methyloxetan-3-yl)methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate
CID 47590217
ethyl 4-[[2-[(4-acetylphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 109143804
N-(2-methoxyethyl)-4-[(2-methylcyclopropanecarbonyl)amino]benzamide
CID 46430343
trans-(1S,2S)-N-(4-chlorophenyl)-2-methylcyclopropane-1-carboxamide
CID 2553201
(1R,6S)-6-[(4-ethoxycarbonylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 40537606
N-[4-(chloromethyl)phenyl]-2-methylcyclopropane-1-carboxamide
CID 114299958
6-[(4-methoxycarbonylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 6465538
methyl 2,4-difluoro-5-[[4-[(2-methylcyclopropanecarbonyl)amino]benzoyl]amino]benzoate
CID 78869714
ethyl 4-[[2-(morpholine-4-carbonyl)cyclopropanecarbonyl]amino]benzoate
CID 109133425

Frequently Asked Questions

What is the IUPAC name of (3-methyloxetan-3-yl)methyl 4-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]benzoate?
The IUPAC name of (3-methyloxetan-3-yl)methyl 4-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]benzoate (CID 94796411) is (3-methyloxetan-3-yl)methyl 4-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]benzoate.
What is the SMILES notation for (3-methyloxetan-3-yl)methyl 4-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]benzoate?
The canonical SMILES for (3-methyloxetan-3-yl)methyl 4-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]benzoate is C[C@H]1C[C@@H]1C(=O)Nc1ccc(C(=O)OCC2(C)COC2)cc1.
What is the InChIKey of (3-methyloxetan-3-yl)methyl 4-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]benzoate?
The InChIKey is RDHLIJUACZAKIG-FZMZJTMJSA-N. The full InChI is InChI=1S/C17H21NO4/c1-11-7-14(11)15(19)18-13-5-3-12(4-6-13)16(20)22-10-17(2)8-21-9-17/h3-6,11,14H,7-10H2,1-2H3,(H,18,19)/t11-,14-/m0/s1.
What are the key properties of (3-methyloxetan-3-yl)methyl 4-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]benzoate?
(3-methyloxetan-3-yl)methyl 4-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]benzoate has a molecular weight of 303.36 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyloxetan-3-yl)methyl 4-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]benzoate is sourced from PubChem (CID 94796411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).