N,N-diethylformamide;1-[(1R,2S)-2-phenylcyclopropyl]propan-1-one

C17H25NO2 — CID 162061850

IUPACN,N-diethylformamide;1-[(1R,2S)-2-phenylcyclopropyl]propan-1-one
SMILESCCC(=O)[C@@H]1C[C@@H]1c1ccccc1.CCN(C=O)CC
InChIInChI=1S/C12H14O.C5H11NO/c1-2-12(13)11-8-10(11)9-6-4-3-5-7-9;1-3-6(4-2)5-7/h3-7,10-11H,2,8H2,1H3;5H,3-4H2,1-2H3/t10-,11-;/m1./s1
InChIKeyYZYHNBGGPNFTME-NDXYWBNTSA-N
MW275.39 g/mol
LogP3.25
Rot. Bonds6

About N,N-diethylformamide;1-[(1R,2S)-2-phenylcyclopropyl]propan-1-one

N,N-diethylformamide;1-[(1R,2S)-2-phenylcyclopropyl]propan-1-one (PubChem CID 162061850) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is N,N-diethylformamide;1-[(1R,2S)-2-phenylcyclopropyl]propan-1-one.

Molecular Properties

Compound NameN,N-diethylformamide;1-[(1R,2S)-2-phenylcyclopropyl]propan-1-one
PubChem CID162061850
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC NameN,N-diethylformamide;1-[(1R,2S)-2-phenylcyclopropyl]propan-1-one
SMILESCCC(=O)[C@@H]1C[C@@H]1c1ccccc1.CCN(C=O)CC
InChIInChI=1S/C12H14O.C5H11NO/c1-2-12(13)11-8-10(11)9-6-4-3-5-7-9;1-3-6(4-2)5-7/h3-7,10-11H,2,8H2,1H3;5H,3-4H2,1-2H3/t10-,11-;/m1./s1
InChIKeyYZYHNBGGPNFTME-NDXYWBNTSA-N
XLogP3.25
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-chloro-1-[(1S,2R)-2-phenylcyclopropyl]ethanone
CID 164769669
1-[(1S,2S)-2-pyridin-3-ylcyclopropyl]propan-1-one
CID 138715755
ethane;2-phenylcyclopropane-1-carboxylic acid
CID 91570346
cis-(1R,2S)-2-phenylcyclopropane-1-carboxylic acid
CID 778516
methyl 3-oxo-3-[(1R,2R)-2-phenylcyclopropyl]propanoate
CID 101155586
trans-(1S,2S)-N-[(2S)-butan-2-yl]-N-[(2R)-butan-2-yl]-2-phenylcyclopropane-1-carboxamide
CID 98329771
cis-(1R,2S)-N,N-bis[(2S)-butan-2-yl]-2-phenylcyclopropane-1-carboxamide
CID 40584792
3-(methylamino)-1-(2-phenylcyclopropyl)propan-1-one
CID 116561052
ethyl 2-phenylcyclopropane-1-carboxylate;2-phenylcyclopropane-1-carboxylic acid
CID 70636165
4-ethylsulfonyl-1-(2-phenylcyclopropyl)butan-1-one
CID 114974523
trans-methyl (1S,2S)-2-phenylcyclopropane-1-carboxylate
CID 642984
3-oxo-3-[(1R,2R)-2-phenylcyclopropyl]propanenitrile
CID 86694682

Frequently Asked Questions

What is the IUPAC name of N,N-diethylformamide;1-[(1R,2S)-2-phenylcyclopropyl]propan-1-one?
The IUPAC name of N,N-diethylformamide;1-[(1R,2S)-2-phenylcyclopropyl]propan-1-one (CID 162061850) is N,N-diethylformamide;1-[(1R,2S)-2-phenylcyclopropyl]propan-1-one.
What is the SMILES notation for N,N-diethylformamide;1-[(1R,2S)-2-phenylcyclopropyl]propan-1-one?
The canonical SMILES for N,N-diethylformamide;1-[(1R,2S)-2-phenylcyclopropyl]propan-1-one is CCC(=O)[C@@H]1C[C@@H]1c1ccccc1.CCN(C=O)CC.
What is the InChIKey of N,N-diethylformamide;1-[(1R,2S)-2-phenylcyclopropyl]propan-1-one?
The InChIKey is YZYHNBGGPNFTME-NDXYWBNTSA-N. The full InChI is InChI=1S/C12H14O.C5H11NO/c1-2-12(13)11-8-10(11)9-6-4-3-5-7-9;1-3-6(4-2)5-7/h3-7,10-11H,2,8H2,1H3;5H,3-4H2,1-2H3/t10-,11-;/m1./s1.
What are the key properties of N,N-diethylformamide;1-[(1R,2S)-2-phenylcyclopropyl]propan-1-one?
N,N-diethylformamide;1-[(1R,2S)-2-phenylcyclopropyl]propan-1-one has a molecular weight of 275.39 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylformamide;1-[(1R,2S)-2-phenylcyclopropyl]propan-1-one is sourced from PubChem (CID 162061850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).