methyl 3-[[(1R,2R,3R,4S)-3-[(4-methoxyphenyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carbonyl]amino]propanoate

C22H28N2O5 — CID 67495434

IUPACmethyl 3-[[(1R,2R,3R,4S)-3-[(4-methoxyphenyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(OC)cc2)[C@@H]2CC[C@H]1C21CC1
InChIInChI=1S/C22H28N2O5/c1-28-14-5-3-13(4-6-14)24-21(27)19-16-8-7-15(22(16)10-11-22)18(19)20(26)23-12-9-17(25)29-2/h3-6,15-16,18-19H,7-12H2,1-2H3,(H,23,26)(H,24,27)/t15-,16+,18-,19-/m1/s1
InChIKeySLCKTGJZMVYJSM-UKBAYJJMSA-N
MW400.48 g/mol
LogP2.37
Rot. Bonds7

About methyl 3-[[(1R,2R,3R,4S)-3-[(4-methoxyphenyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carbonyl]amino]propanoate

methyl 3-[[(1R,2R,3R,4S)-3-[(4-methoxyphenyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carbonyl]amino]propanoate (PubChem CID 67495434) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is methyl 3-[[(1R,2R,3R,4S)-3-[(4-methoxyphenyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[(1R,2R,3R,4S)-3-[(4-methoxyphenyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carbonyl]amino]propanoate
PubChem CID67495434
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Namemethyl 3-[[(1R,2R,3R,4S)-3-[(4-methoxyphenyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(OC)cc2)[C@@H]2CC[C@H]1C21CC1
InChIInChI=1S/C22H28N2O5/c1-28-14-5-3-13(4-6-14)24-21(27)19-16-8-7-15(22(16)10-11-22)18(19)20(26)23-12-9-17(25)29-2/h3-6,15-16,18-19H,7-12H2,1-2H3,(H,23,26)(H,24,27)/t15-,16+,18-,19-/m1/s1
InChIKeySLCKTGJZMVYJSM-UKBAYJJMSA-N
XLogP2.37
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[(1R,2R,3R,4S)-3-[(4-methoxyphenyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carbonyl]amino]propanoate with MolForge

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Related Compounds

(1S,4S,6S,9R)-10,10-dichloro-N-(4-methoxyphenyl)tricyclo[7.1.0.04,6]decane-5-carboxamide
CID 6978027
4-N-(4-methoxyphenyl)-1-N-propylcyclohexane-1,4-dicarboxamide
CID 109144385
N-(4-methoxyphenyl)bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 2832429
(1R,2S,3R,4S)-3-N-(4-methylsulfanylphenyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67995859
(1S,2R,4R,5S)-N-(4-methoxyphenyl)tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 98237630
(1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-cyclopropylspiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67495242
N-(4-methoxyphenyl)-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 816577
1-N-(4-methoxyphenyl)-2-N-(3-methylbutyl)cyclopropane-1,2-dicarboxamide
CID 109139937
N-[2-[[2-(4-methoxyanilino)-2-oxoethyl]amino]ethyl]cyclopropanecarboxamide
CID 115571333
(1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(3-methoxypropyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67495743
N-(4-methoxyphenyl)spiro[2.3]hexane-2-carboxamide
CID 3967307
4-N-(4-fluorophenyl)-1-N-[2-(4-methoxyphenyl)ethyl]cyclohexane-1,4-dicarboxamide
CID 109149176

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(1R,2R,3R,4S)-3-[(4-methoxyphenyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-[[(1R,2R,3R,4S)-3-[(4-methoxyphenyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carbonyl]amino]propanoate (CID 67495434) is methyl 3-[[(1R,2R,3R,4S)-3-[(4-methoxyphenyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[(1R,2R,3R,4S)-3-[(4-methoxyphenyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[[(1R,2R,3R,4S)-3-[(4-methoxyphenyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carbonyl]amino]propanoate is COC(=O)CCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(OC)cc2)[C@@H]2CC[C@H]1C21CC1.
What is the InChIKey of methyl 3-[[(1R,2R,3R,4S)-3-[(4-methoxyphenyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carbonyl]amino]propanoate?
The InChIKey is SLCKTGJZMVYJSM-UKBAYJJMSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-28-14-5-3-13(4-6-14)24-21(27)19-16-8-7-15(22(16)10-11-22)18(19)20(26)23-12-9-17(25)29-2/h3-6,15-16,18-19H,7-12H2,1-2H3,(H,23,26)(H,24,27)/t15-,16+,18-,19-/m1/s1.
What are the key properties of methyl 3-[[(1R,2R,3R,4S)-3-[(4-methoxyphenyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carbonyl]amino]propanoate?
methyl 3-[[(1R,2R,3R,4S)-3-[(4-methoxyphenyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carbonyl]amino]propanoate has a molecular weight of 400.48 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(1R,2R,3R,4S)-3-[(4-methoxyphenyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carbonyl]amino]propanoate is sourced from PubChem (CID 67495434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).