cis-(1S,2R)-2-[(2S)-1-hydroxy-2-methyl-4-phenylmethoxybutan-2-yl]-N-methoxy-N-methylcyclopropane-1-carboxamide

C18H27NO4 — CID 71573630

IUPACcis-(1S,2R)-2-[(2S)-1-hydroxy-2-methyl-4-phenylmethoxybutan-2-yl]-N-methoxy-N-methylcyclopropane-1-carboxamide
SMILESCON(C)C(=O)[C@H]1C[C@H]1[C@@](C)(CO)CCOCc1ccccc1
InChIInChI=1S/C18H27NO4/c1-18(13-20,16-11-15(16)17(21)19(2)22-3)9-10-23-12-14-7-5-4-6-8-14/h4-8,15-16,20H,9-13H2,1-3H3/t15-,16+,18+/m0/s1
InChIKeyRMVLLNMLNUJYKW-LZLYRXPVSA-N
MW321.42 g/mol
LogP2.25
Rot. Bonds9

About cis-(1S,2R)-2-[(2S)-1-hydroxy-2-methyl-4-phenylmethoxybutan-2-yl]-N-methoxy-N-methylcyclopropane-1-carboxamide

cis-(1S,2R)-2-[(2S)-1-hydroxy-2-methyl-4-phenylmethoxybutan-2-yl]-N-methoxy-N-methylcyclopropane-1-carboxamide (PubChem CID 71573630) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is cis-(1S,2R)-2-[(2S)-1-hydroxy-2-methyl-4-phenylmethoxybutan-2-yl]-N-methoxy-N-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-2-[(2S)-1-hydroxy-2-methyl-4-phenylmethoxybutan-2-yl]-N-methoxy-N-methylcyclopropane-1-carboxamide
PubChem CID71573630
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Namecis-(1S,2R)-2-[(2S)-1-hydroxy-2-methyl-4-phenylmethoxybutan-2-yl]-N-methoxy-N-methylcyclopropane-1-carboxamide
SMILESCON(C)C(=O)[C@H]1C[C@H]1[C@@](C)(CO)CCOCc1ccccc1
InChIInChI=1S/C18H27NO4/c1-18(13-20,16-11-15(16)17(21)19(2)22-3)9-10-23-12-14-7-5-4-6-8-14/h4-8,15-16,20H,9-13H2,1-3H3/t15-,16+,18+/m0/s1
InChIKeyRMVLLNMLNUJYKW-LZLYRXPVSA-N
XLogP2.25
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[(2S)-1-hydroxy-2-methyl-4-phenylmethoxybutan-2-yl]-N-methoxy-N-methylcyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-2-[(2S)-1-hydroxy-2-methyl-4-phenylmethoxybutan-2-yl]-N-methoxy-N-methylcyclopropane-1-carboxamide (CID 71573630) is cis-(1S,2R)-2-[(2S)-1-hydroxy-2-methyl-4-phenylmethoxybutan-2-yl]-N-methoxy-N-methylcyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-2-[(2S)-1-hydroxy-2-methyl-4-phenylmethoxybutan-2-yl]-N-methoxy-N-methylcyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-2-[(2S)-1-hydroxy-2-methyl-4-phenylmethoxybutan-2-yl]-N-methoxy-N-methylcyclopropane-1-carboxamide is CON(C)C(=O)[C@H]1C[C@H]1[C@@](C)(CO)CCOCc1ccccc1.
What is the InChIKey of cis-(1S,2R)-2-[(2S)-1-hydroxy-2-methyl-4-phenylmethoxybutan-2-yl]-N-methoxy-N-methylcyclopropane-1-carboxamide?
The InChIKey is RMVLLNMLNUJYKW-LZLYRXPVSA-N. The full InChI is InChI=1S/C18H27NO4/c1-18(13-20,16-11-15(16)17(21)19(2)22-3)9-10-23-12-14-7-5-4-6-8-14/h4-8,15-16,20H,9-13H2,1-3H3/t15-,16+,18+/m0/s1.
What are the key properties of cis-(1S,2R)-2-[(2S)-1-hydroxy-2-methyl-4-phenylmethoxybutan-2-yl]-N-methoxy-N-methylcyclopropane-1-carboxamide?
cis-(1S,2R)-2-[(2S)-1-hydroxy-2-methyl-4-phenylmethoxybutan-2-yl]-N-methoxy-N-methylcyclopropane-1-carboxamide has a molecular weight of 321.42 g/mol, XLogP of 2.25, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[(2S)-1-hydroxy-2-methyl-4-phenylmethoxybutan-2-yl]-N-methoxy-N-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 71573630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).