(1R,2R,3S)-N-tert-butyl-2-methyl-2-(4-methylphenyl)-3-phenylmethoxycyclopropane-1-carboxamide

C46H58N2O4 — CID 139041673

IUPAC(1R,2R,3S)-N-tert-butyl-2-methyl-2-(4-methylphenyl)-3-phenylmethoxycyclopropane-1-carboxamide
SMILESCc1ccc([C@]2(C)[C@@H](OCc3ccccc3)[C@@H]2C(=O)NC(C)(C)C)cc1.Cc1ccc([C@]2(C)[C@@H](OCc3ccccc3)[C@@H]2C(=O)NC(C)(C)C)cc1
InChIInChI=1S/2C23H29NO2/c2*1-16-11-13-18(14-12-16)23(5)19(21(25)24-22(2,3)4)20(23)26-15-17-9-7-6-8-10-17/h2*6-14,19-20H,15H2,1-5H3,(H,24,25)/t2*19-,20+,23+/m11/s1
InChIKeyVHEYHSDOUQKQGI-KZSJEKIJSA-N
MW702.98 g/mol
LogP8.77
Rot. Bonds10

About (1R,2R,3S)-N-tert-butyl-2-methyl-2-(4-methylphenyl)-3-phenylmethoxycyclopropane-1-carboxamide

(1R,2R,3S)-N-tert-butyl-2-methyl-2-(4-methylphenyl)-3-phenylmethoxycyclopropane-1-carboxamide (PubChem CID 139041673) has the molecular formula C46H58N2O4 and a molecular weight of 702.98 g/mol. Its IUPAC name is (1R,2R,3S)-N-tert-butyl-2-methyl-2-(4-methylphenyl)-3-phenylmethoxycyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1R,2R,3S)-N-tert-butyl-2-methyl-2-(4-methylphenyl)-3-phenylmethoxycyclopropane-1-carboxamide
PubChem CID139041673
Molecular FormulaC46H58N2O4
Molecular Weight702.98 g/mol
Exact Mass702.44
IUPAC Name(1R,2R,3S)-N-tert-butyl-2-methyl-2-(4-methylphenyl)-3-phenylmethoxycyclopropane-1-carboxamide
SMILESCc1ccc([C@]2(C)[C@@H](OCc3ccccc3)[C@@H]2C(=O)NC(C)(C)C)cc1.Cc1ccc([C@]2(C)[C@@H](OCc3ccccc3)[C@@H]2C(=O)NC(C)(C)C)cc1
InChIInChI=1S/2C23H29NO2/c2*1-16-11-13-18(14-12-16)23(5)19(21(25)24-22(2,3)4)20(23)26-15-17-9-7-6-8-10-17/h2*6-14,19-20H,15H2,1-5H3,(H,24,25)/t2*19-,20+,23+/m11/s1
InChIKeyVHEYHSDOUQKQGI-KZSJEKIJSA-N
XLogP8.77
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.98
LogP ≤ 58.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

CID 102497858
CID 102497858
CID 139041674
CID 139041674
CID 68751041
CID 68751041
CID 70372072
CID 70372072
CID 142354573
CID 142354573

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S)-N-tert-butyl-2-methyl-2-(4-methylphenyl)-3-phenylmethoxycyclopropane-1-carboxamide?
The IUPAC name of (1R,2R,3S)-N-tert-butyl-2-methyl-2-(4-methylphenyl)-3-phenylmethoxycyclopropane-1-carboxamide (CID 139041673) is (1R,2R,3S)-N-tert-butyl-2-methyl-2-(4-methylphenyl)-3-phenylmethoxycyclopropane-1-carboxamide.
What is the SMILES notation for (1R,2R,3S)-N-tert-butyl-2-methyl-2-(4-methylphenyl)-3-phenylmethoxycyclopropane-1-carboxamide?
The canonical SMILES for (1R,2R,3S)-N-tert-butyl-2-methyl-2-(4-methylphenyl)-3-phenylmethoxycyclopropane-1-carboxamide is Cc1ccc([C@]2(C)[C@@H](OCc3ccccc3)[C@@H]2C(=O)NC(C)(C)C)cc1.Cc1ccc([C@]2(C)[C@@H](OCc3ccccc3)[C@@H]2C(=O)NC(C)(C)C)cc1.
What is the InChIKey of (1R,2R,3S)-N-tert-butyl-2-methyl-2-(4-methylphenyl)-3-phenylmethoxycyclopropane-1-carboxamide?
The InChIKey is VHEYHSDOUQKQGI-KZSJEKIJSA-N. The full InChI is InChI=1S/2C23H29NO2/c2*1-16-11-13-18(14-12-16)23(5)19(21(25)24-22(2,3)4)20(23)26-15-17-9-7-6-8-10-17/h2*6-14,19-20H,15H2,1-5H3,(H,24,25)/t2*19-,20+,23+/m11/s1.
What are the key properties of (1R,2R,3S)-N-tert-butyl-2-methyl-2-(4-methylphenyl)-3-phenylmethoxycyclopropane-1-carboxamide?
(1R,2R,3S)-N-tert-butyl-2-methyl-2-(4-methylphenyl)-3-phenylmethoxycyclopropane-1-carboxamide has a molecular weight of 702.98 g/mol, XLogP of 8.77, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S)-N-tert-butyl-2-methyl-2-(4-methylphenyl)-3-phenylmethoxycyclopropane-1-carboxamide is sourced from PubChem (CID 139041673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).