trans-(1S,2S)-N-[(2S)-butan-2-yl]-N-[(2R)-butan-2-yl]-2-phenylcyclopropane-1-carboxamide

C18H27NO — CID 98329771

IUPACtrans-(1S,2S)-N-[(2S)-butan-2-yl]-N-[(2R)-butan-2-yl]-2-phenylcyclopropane-1-carboxamide
SMILESCC[C@@H](C)N(C(=O)[C@H]1C[C@@H]1c1ccccc1)[C@@H](C)CC
InChIInChI=1S/C18H27NO/c1-5-13(3)19(14(4)6-2)18(20)17-12-16(17)15-10-8-7-9-11-15/h7-11,13-14,16-17H,5-6,12H2,1-4H3/t13-,14+,16-,17+/m1/s1
InChIKeyABQNAAQLVWCJSU-WTTBNOFXSA-N
MW273.42 g/mol
LogP4.22
Rot. Bonds6

About trans-(1S,2S)-N-[(2S)-butan-2-yl]-N-[(2R)-butan-2-yl]-2-phenylcyclopropane-1-carboxamide

trans-(1S,2S)-N-[(2S)-butan-2-yl]-N-[(2R)-butan-2-yl]-2-phenylcyclopropane-1-carboxamide (PubChem CID 98329771) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is trans-(1S,2S)-N-[(2S)-butan-2-yl]-N-[(2R)-butan-2-yl]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[(2S)-butan-2-yl]-N-[(2R)-butan-2-yl]-2-phenylcyclopropane-1-carboxamide
PubChem CID98329771
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC Nametrans-(1S,2S)-N-[(2S)-butan-2-yl]-N-[(2R)-butan-2-yl]-2-phenylcyclopropane-1-carboxamide
SMILESCC[C@@H](C)N(C(=O)[C@H]1C[C@@H]1c1ccccc1)[C@@H](C)CC
InChIInChI=1S/C18H27NO/c1-5-13(3)19(14(4)6-2)18(20)17-12-16(17)15-10-8-7-9-11-15/h7-11,13-14,16-17H,5-6,12H2,1-4H3/t13-,14+,16-,17+/m1/s1
InChIKeyABQNAAQLVWCJSU-WTTBNOFXSA-N
XLogP4.22
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze trans-(1S,2S)-N-[(2S)-butan-2-yl]-N-[(2R)-butan-2-yl]-2-phenylcyclopropane-1-carboxamide with MolForge

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Related Compounds

cis-(1R,2S)-N,N-bis[(2S)-butan-2-yl]-2-phenylcyclopropane-1-carboxamide
CID 40584792
N-(2-hydroxypropyl)-N-methyl-2-phenylcyclopropane-1-carboxamide
CID 79543844
ethane;2-phenylcyclopropane-1-carboxylic acid
CID 91570346
cis-(1R,2S)-2-phenylcyclopropane-1-carboxylic acid
CID 778516
trans-(1R,2R)-N-[(2S)-butan-2-yl]-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-2-phenylcyclopropane-1-carboxamide
CID 11903460
2-[butan-2-yl-[2-(4-fluorophenyl)cyclopropanecarbonyl]amino]acetic acid
CID 119955287
3-amino-2-methyl-1-(2-phenylcyclopropyl)propan-1-one
CID 116564403
methyl 2-[ethyl-(2-phenylcyclopropanecarbonyl)amino]acetate
CID 78971313
2-phenyl-N-piperidin-4-yl-N-propylcyclopropane-1-carboxamide
CID 81494194
trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-aminophenyl)phenyl]-2-phenylcyclopropane-1-carboxamide
CID 118727687
cis-(1R,2S)-N-[4-[(2R)-butan-2-yl]phenyl]-2-phenylcyclopropane-1-carboxamide
CID 11902701
methyl 3-[ethyl-(2-phenylcyclopropanecarbonyl)amino]propanoate
CID 78971411

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[(2S)-butan-2-yl]-N-[(2R)-butan-2-yl]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[(2S)-butan-2-yl]-N-[(2R)-butan-2-yl]-2-phenylcyclopropane-1-carboxamide (CID 98329771) is trans-(1S,2S)-N-[(2S)-butan-2-yl]-N-[(2R)-butan-2-yl]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[(2S)-butan-2-yl]-N-[(2R)-butan-2-yl]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[(2S)-butan-2-yl]-N-[(2R)-butan-2-yl]-2-phenylcyclopropane-1-carboxamide is CC[C@@H](C)N(C(=O)[C@H]1C[C@@H]1c1ccccc1)[C@@H](C)CC.
What is the InChIKey of trans-(1S,2S)-N-[(2S)-butan-2-yl]-N-[(2R)-butan-2-yl]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is ABQNAAQLVWCJSU-WTTBNOFXSA-N. The full InChI is InChI=1S/C18H27NO/c1-5-13(3)19(14(4)6-2)18(20)17-12-16(17)15-10-8-7-9-11-15/h7-11,13-14,16-17H,5-6,12H2,1-4H3/t13-,14+,16-,17+/m1/s1.
What are the key properties of trans-(1S,2S)-N-[(2S)-butan-2-yl]-N-[(2R)-butan-2-yl]-2-phenylcyclopropane-1-carboxamide?
trans-(1S,2S)-N-[(2S)-butan-2-yl]-N-[(2R)-butan-2-yl]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 273.42 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[(2S)-butan-2-yl]-N-[(2R)-butan-2-yl]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 98329771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).