ethyl 2-hydroxy-3-pyrazol-1-ylpropanoate;ethyl 2-[(2-methylcyclohexyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate;1-isocyanato-2-methylcyclohexane;2-methylcyclohexan-1-amine

C39H65N7O8 — CID 158743073

IUPACethyl 2-hydroxy-3-pyrazol-1-ylpropanoate;ethyl 2-[(2-methylcyclohexyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate;1-isocyanato-2-methylcyclohexane;2-methylcyclohexan-1-amine
SMILESCC1CCCCC1N.CC1CCCCC1N=C=O.CCOC(=O)C(Cn1cccn1)OC(=O)NC1CCCCC1C.CCOC(=O)C(O)Cn1cccn1
InChIInChI=1S/C16H25N3O4.C8H12N2O3.C8H13NO.C7H15N/c1-3-22-15(20)14(11-19-10-6-9-17-19)23-16(21)18-13-8-5-4-7-12(13)2;1-2-13-8(12)7(11)6-10-5-3-4-9-10;1-7-4-2-3-5-8(7)9-6-10;1-6-4-2-3-5-7(6)8/h6,9-10,12-14H,3-5,7-8,11H2,1-2H3,(H,18,21);3-5,7,11H,2,6H2,1H3;7-8H,2-5H2,1H3;6-7H,2-5,8H2,1H3
InChIKeyIMNVEMJGJXBXGN-UHFFFAOYSA-N
MW759.99 g/mol
LogP5.35
Rot. Bonds11

About ethyl 2-hydroxy-3-pyrazol-1-ylpropanoate;ethyl 2-[(2-methylcyclohexyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate;1-isocyanato-2-methylcyclohexane;2-methylcyclohexan-1-amine

ethyl 2-hydroxy-3-pyrazol-1-ylpropanoate;ethyl 2-[(2-methylcyclohexyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate;1-isocyanato-2-methylcyclohexane;2-methylcyclohexan-1-amine (PubChem CID 158743073) has the molecular formula C39H65N7O8 and a molecular weight of 759.99 g/mol. Its IUPAC name is ethyl 2-hydroxy-3-pyrazol-1-ylpropanoate;ethyl 2-[(2-methylcyclohexyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate;1-isocyanato-2-methylcyclohexane;2-methylcyclohexan-1-amine.

Molecular Properties

Compound Nameethyl 2-hydroxy-3-pyrazol-1-ylpropanoate;ethyl 2-[(2-methylcyclohexyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate;1-isocyanato-2-methylcyclohexane;2-methylcyclohexan-1-amine
PubChem CID158743073
Molecular FormulaC39H65N7O8
Molecular Weight759.99 g/mol
Exact Mass759.49
IUPAC Nameethyl 2-hydroxy-3-pyrazol-1-ylpropanoate;ethyl 2-[(2-methylcyclohexyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate;1-isocyanato-2-methylcyclohexane;2-methylcyclohexan-1-amine
SMILESCC1CCCCC1N.CC1CCCCC1N=C=O.CCOC(=O)C(Cn1cccn1)OC(=O)NC1CCCCC1C.CCOC(=O)C(O)Cn1cccn1
InChIInChI=1S/C16H25N3O4.C8H12N2O3.C8H13NO.C7H15N/c1-3-22-15(20)14(11-19-10-6-9-17-19)23-16(21)18-13-8-5-4-7-12(13)2;1-2-13-8(12)7(11)6-10-5-3-4-9-10;1-7-4-2-3-5-8(7)9-6-10;1-6-4-2-3-5-7(6)8/h6,9-10,12-14H,3-5,7-8,11H2,1-2H3,(H,18,21);3-5,7,11H,2,6H2,1H3;7-8H,2-5H2,1H3;6-7H,2-5,8H2,1H3
InChIKeyIMNVEMJGJXBXGN-UHFFFAOYSA-N
XLogP5.35
TPSA202.25 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500759.99
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(2-methylcyclohexyl)amino]-2-oxoacetate
CID 60895559
2-amino-N-(1-pyrazol-1-ylpropan-2-yl)cyclopentane-1-carboxamide
CID 64824492
ethyl N-(2-aminocyclopentyl)carbamate
CID 63251751
methyl N-(2-methylcyclohexyl)carbamate
CID 58423091
ethyl 4-[[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]amino]butanoate
CID 60661333
N-(2-methylcyclohexyl)butanamide
CID 47005567
2-(2-aminophenyl)sulfanyl-N-(2-methylcyclohexyl)acetamide
CID 43249246
2-(cyclopropylmethylamino)-N-(2-methylcyclopentyl)acetamide
CID 63281463
N-cyclopentyl-2-(1-pyrazol-1-ylpropan-2-ylamino)acetamide
CID 54951287
N-[(1S,2R)-2-methylcyclohexyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 40529252
2-[(Z)-[amino-(2-piperidin-1-yl-3-pyridinyl)methylidene]amino]oxy-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 52534597
2-[(Z)-[amino-(2-piperidin-1-yl-3-pyridinyl)methylidene]amino]oxy-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 52534598

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-3-pyrazol-1-ylpropanoate;ethyl 2-[(2-methylcyclohexyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate;1-isocyanato-2-methylcyclohexane;2-methylcyclohexan-1-amine?
The IUPAC name of ethyl 2-hydroxy-3-pyrazol-1-ylpropanoate;ethyl 2-[(2-methylcyclohexyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate;1-isocyanato-2-methylcyclohexane;2-methylcyclohexan-1-amine (CID 158743073) is ethyl 2-hydroxy-3-pyrazol-1-ylpropanoate;ethyl 2-[(2-methylcyclohexyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate;1-isocyanato-2-methylcyclohexane;2-methylcyclohexan-1-amine.
What is the SMILES notation for ethyl 2-hydroxy-3-pyrazol-1-ylpropanoate;ethyl 2-[(2-methylcyclohexyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate;1-isocyanato-2-methylcyclohexane;2-methylcyclohexan-1-amine?
The canonical SMILES for ethyl 2-hydroxy-3-pyrazol-1-ylpropanoate;ethyl 2-[(2-methylcyclohexyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate;1-isocyanato-2-methylcyclohexane;2-methylcyclohexan-1-amine is CC1CCCCC1N.CC1CCCCC1N=C=O.CCOC(=O)C(Cn1cccn1)OC(=O)NC1CCCCC1C.CCOC(=O)C(O)Cn1cccn1.
What is the InChIKey of ethyl 2-hydroxy-3-pyrazol-1-ylpropanoate;ethyl 2-[(2-methylcyclohexyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate;1-isocyanato-2-methylcyclohexane;2-methylcyclohexan-1-amine?
The InChIKey is IMNVEMJGJXBXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O4.C8H12N2O3.C8H13NO.C7H15N/c1-3-22-15(20)14(11-19-10-6-9-17-19)23-16(21)18-13-8-5-4-7-12(13)2;1-2-13-8(12)7(11)6-10-5-3-4-9-10;1-7-4-2-3-5-8(7)9-6-10;1-6-4-2-3-5-7(6)8/h6,9-10,12-14H,3-5,7-8,11H2,1-2H3,(H,18,21);3-5,7,11H,2,6H2,1H3;7-8H,2-5H2,1H3;6-7H,2-5,8H2,1H3.
What are the key properties of ethyl 2-hydroxy-3-pyrazol-1-ylpropanoate;ethyl 2-[(2-methylcyclohexyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate;1-isocyanato-2-methylcyclohexane;2-methylcyclohexan-1-amine?
ethyl 2-hydroxy-3-pyrazol-1-ylpropanoate;ethyl 2-[(2-methylcyclohexyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate;1-isocyanato-2-methylcyclohexane;2-methylcyclohexan-1-amine has a molecular weight of 759.99 g/mol, XLogP of 5.35, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-3-pyrazol-1-ylpropanoate;ethyl 2-[(2-methylcyclohexyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate;1-isocyanato-2-methylcyclohexane;2-methylcyclohexan-1-amine is sourced from PubChem (CID 158743073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).