methyl 3-[4-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]naphthalen-1-yl]benzoate

C29H25NO3 — CID 127035947

IUPACmethyl 3-[4-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]naphthalen-1-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(CNC(=O)[C@@H]3C[C@H]3c3ccccc3)c3ccccc23)c1
InChIInChI=1S/C29H25NO3/c1-33-29(32)21-11-7-10-20(16-21)24-15-14-22(23-12-5-6-13-25(23)24)18-30-28(31)27-17-26(27)19-8-3-2-4-9-19/h2-16,26-27H,17-18H2,1H3,(H,30,31)/t26-,27+/m0/s1
InChIKeyFXIVNROGZYEUOU-RRPNLBNLSA-N
MW435.52 g/mol
LogP5.71
Rot. Bonds6

About methyl 3-[4-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]naphthalen-1-yl]benzoate

methyl 3-[4-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]naphthalen-1-yl]benzoate (PubChem CID 127035947) has the molecular formula C29H25NO3 and a molecular weight of 435.52 g/mol. Its IUPAC name is methyl 3-[4-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]naphthalen-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]naphthalen-1-yl]benzoate
PubChem CID127035947
Molecular FormulaC29H25NO3
Molecular Weight435.52 g/mol
Exact Mass435.18
IUPAC Namemethyl 3-[4-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]naphthalen-1-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(CNC(=O)[C@@H]3C[C@H]3c3ccccc3)c3ccccc23)c1
InChIInChI=1S/C29H25NO3/c1-33-29(32)21-11-7-10-20(16-21)24-15-14-22(23-12-5-6-13-25(23)24)18-30-28(31)27-17-26(27)19-8-3-2-4-9-19/h2-16,26-27H,17-18H2,1H3,(H,30,31)/t26-,27+/m0/s1
InChIKeyFXIVNROGZYEUOU-RRPNLBNLSA-N
XLogP5.71
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.52
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 3-[4-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]naphthalen-1-yl]benzoate with MolForge

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Related Compounds

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Methyl 4-[(naphthalene-2-carbonylamino)methyl]benzoate
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[2''-(3-Methyl-butylcarbamoyl)-biphenyl-2-ylmethyl]-carbamic acid benzyl ester
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Methyl 4-[2-[2-[[4-[2-[[2-(1-adamantyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]phenyl]ethyl]benzoate
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Methyl 4-[[2-[(4-phenylbenzoyl)amino]acetyl]oxymethyl]benzoate
CID 2364636
N-benzyl-4-(4-methylphenyl)-1-oxo-1H-isochromene-3-carboxamide
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methyl 4-[(Z,4R)-2-fluoro-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-[(4-phenylphenyl)methylamino]pent-2-enyl]benzoate
CID 5459580
methyl 4-[(R)-benzamido-[(1R,2R)-1,2-dipropylcyclopropyl]methyl]benzoate
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benzyl N-[[3-methyl-2-[2-methyl-6-(3-methylbutylcarbamoyl)phenyl]phenyl]methyl]carbamate
CID 11826630
Methyl 4-[2-(adamantane-1-carbonylamino)ethyl]benzoate
CID 32388127
ethyl 6-[[(3S)-2-oxooxetan-3-yl]carbamoyl]naphthalene-2-carboxylate
CID 46899634

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]naphthalen-1-yl]benzoate?
The IUPAC name of methyl 3-[4-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]naphthalen-1-yl]benzoate (CID 127035947) is methyl 3-[4-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]naphthalen-1-yl]benzoate.
What is the SMILES notation for methyl 3-[4-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]naphthalen-1-yl]benzoate?
The canonical SMILES for methyl 3-[4-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]naphthalen-1-yl]benzoate is COC(=O)c1cccc(-c2ccc(CNC(=O)[C@@H]3C[C@H]3c3ccccc3)c3ccccc23)c1.
What is the InChIKey of methyl 3-[4-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]naphthalen-1-yl]benzoate?
The InChIKey is FXIVNROGZYEUOU-RRPNLBNLSA-N. The full InChI is InChI=1S/C29H25NO3/c1-33-29(32)21-11-7-10-20(16-21)24-15-14-22(23-12-5-6-13-25(23)24)18-30-28(31)27-17-26(27)19-8-3-2-4-9-19/h2-16,26-27H,17-18H2,1H3,(H,30,31)/t26-,27+/m0/s1.
What are the key properties of methyl 3-[4-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]naphthalen-1-yl]benzoate?
methyl 3-[4-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]naphthalen-1-yl]benzoate has a molecular weight of 435.52 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]naphthalen-1-yl]benzoate is sourced from PubChem (CID 127035947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).