trans-(1R,3R)-3-[[5-(cyclopropanecarbonylamino)-2-methoxyphenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C18H22N2O5 — CID 95391526

IUPACtrans-(1R,3R)-3-[[5-(cyclopropanecarbonylamino)-2-methoxyphenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCOc1ccc(NC(=O)C2CC2)cc1NC(=O)[C@@H]1[C@@H](C(=O)O)C1(C)C
InChIInChI=1S/C18H22N2O5/c1-18(2)13(14(18)17(23)24)16(22)20-11-8-10(6-7-12(11)25-3)19-15(21)9-4-5-9/h6-9,13-14H,4-5H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t13-,14-/m0/s1
InChIKeyDLWJMSPMXDLBGK-KBPBESRZSA-N
MW346.38 g/mol
LogP2.34
Rot. Bonds6

About trans-(1R,3R)-3-[[5-(cyclopropanecarbonylamino)-2-methoxyphenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

trans-(1R,3R)-3-[[5-(cyclopropanecarbonylamino)-2-methoxyphenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 95391526) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is trans-(1R,3R)-3-[[5-(cyclopropanecarbonylamino)-2-methoxyphenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3R)-3-[[5-(cyclopropanecarbonylamino)-2-methoxyphenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID95391526
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Nametrans-(1R,3R)-3-[[5-(cyclopropanecarbonylamino)-2-methoxyphenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCOc1ccc(NC(=O)C2CC2)cc1NC(=O)[C@@H]1[C@@H](C(=O)O)C1(C)C
InChIInChI=1S/C18H22N2O5/c1-18(2)13(14(18)17(23)24)16(22)20-11-8-10(6-7-12(11)25-3)19-15(21)9-4-5-9/h6-9,13-14H,4-5H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t13-,14-/m0/s1
InChIKeyDLWJMSPMXDLBGK-KBPBESRZSA-N
XLogP2.34
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze trans-(1R,3R)-3-[[5-(cyclopropanecarbonylamino)-2-methoxyphenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid with MolForge

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Related Compounds

3-[(2-methoxy-5-methylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64836891
3-[[(1S,3R)-3-carboxy-2,2-dimethylcyclopropanecarbonyl]amino]-4-methoxybenzoic acid
CID 95390850
3-[(2-methoxy-5-methoxycarbonylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 56762402
cis-(1R,3S)-3-[[3-(cyclohexanecarbonylamino)-4-fluorophenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065318
3-[[4-(cyclobutanecarbonylamino)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 56763363
cis-(1S,3R)-3-[[5-(cyclopentylcarbamoyl)-2-methoxyphenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95391926
N-[5-[(3-aminocyclopentanecarbonyl)amino]-2-methoxyphenyl]cyclohexanecarboxamide;hydrochloride
CID 119791343
cis-(1R,3S)-3-[[2-(cyclobutanecarbonylamino)-5-methoxyphenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95390922
N-(3-acetamido-4-methoxyphenyl)-4-(cyclopropanecarbonylamino)benzamide
CID 35347425
cis-(1R,3S)-3-[(3,4-dimethylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 114091670
cis-(1S,3R)-3-[(4,5-dimethoxy-2-methoxycarbonylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 52905674
N-(5-acetamido-2-methoxyphenyl)-1-acetylpiperidine-4-carboxamide
CID 43004509

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[[5-(cyclopropanecarbonylamino)-2-methoxyphenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,3R)-3-[[5-(cyclopropanecarbonylamino)-2-methoxyphenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 95391526) is trans-(1R,3R)-3-[[5-(cyclopropanecarbonylamino)-2-methoxyphenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3R)-3-[[5-(cyclopropanecarbonylamino)-2-methoxyphenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3R)-3-[[5-(cyclopropanecarbonylamino)-2-methoxyphenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is COc1ccc(NC(=O)C2CC2)cc1NC(=O)[C@@H]1[C@@H](C(=O)O)C1(C)C.
What is the InChIKey of trans-(1R,3R)-3-[[5-(cyclopropanecarbonylamino)-2-methoxyphenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is DLWJMSPMXDLBGK-KBPBESRZSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-18(2)13(14(18)17(23)24)16(22)20-11-8-10(6-7-12(11)25-3)19-15(21)9-4-5-9/h6-9,13-14H,4-5H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t13-,14-/m0/s1.
What are the key properties of trans-(1R,3R)-3-[[5-(cyclopropanecarbonylamino)-2-methoxyphenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
trans-(1R,3R)-3-[[5-(cyclopropanecarbonylamino)-2-methoxyphenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 346.38 g/mol, XLogP of 2.34, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[[5-(cyclopropanecarbonylamino)-2-methoxyphenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 95391526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).