N-[3-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethoxy]phenyl]cyclopropanecarboxamide

C22H25N3O3 — CID 120747954

IUPACN-[3-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethoxy]phenyl]cyclopropanecarboxamide
SMILESN[C@@H]1CN(C(=O)COc2cccc(NC(=O)C3CC3)c2)C[C@H]1c1ccccc1
InChIInChI=1S/C22H25N3O3/c23-20-13-25(12-19(20)15-5-2-1-3-6-15)21(26)14-28-18-8-4-7-17(11-18)24-22(27)16-9-10-16/h1-8,11,16,19-20H,9-10,12-14,23H2,(H,24,27)/t19-,20+/m0/s1
InChIKeyMPEQBBOHXDUIEP-VQTJNVASSA-N
MW379.46 g/mol
LogP2.37
Rot. Bonds6

About N-[3-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethoxy]phenyl]cyclopropanecarboxamide

N-[3-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethoxy]phenyl]cyclopropanecarboxamide (PubChem CID 120747954) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is N-[3-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethoxy]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethoxy]phenyl]cyclopropanecarboxamide
PubChem CID120747954
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC NameN-[3-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethoxy]phenyl]cyclopropanecarboxamide
SMILESN[C@@H]1CN(C(=O)COc2cccc(NC(=O)C3CC3)c2)C[C@H]1c1ccccc1
InChIInChI=1S/C22H25N3O3/c23-20-13-25(12-19(20)15-5-2-1-3-6-15)21(26)14-28-18-8-4-7-17(11-18)24-22(27)16-9-10-16/h1-8,11,16,19-20H,9-10,12-14,23H2,(H,24,27)/t19-,20+/m0/s1
InChIKeyMPEQBBOHXDUIEP-VQTJNVASSA-N
XLogP2.37
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-fluorophenoxy)ethanone;hydrochloride
CID 120749831
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-bromophenoxy)ethanone;hydrochloride
CID 120747627
3-amino-N-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]cyclopentane-1-carboxamide;hydrochloride
CID 119713843
1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-[3-(tetrazol-1-yl)phenoxy]ethanone
CID 72907199
4-amino-N-[3-(2-amino-2-oxoethoxy)phenyl]cyclohexane-1-carboxamide
CID 60849251
N-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-2-phenoxyacetamide
CID 120747606
N-[3-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]phenyl]cyclopropanecarboxamide
CID 95567750
N-[3-[2-(ethylamino)-2-oxoethoxy]phenyl]-1-(2-phenoxyacetyl)piperidine-4-carboxamide
CID 34874597
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(3-chlorophenoxy)ethanone
CID 120742673
1-[2-(3-iodophenoxy)acetyl]-N-phenylpiperidine-4-carboxamide
CID 36562759
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2-ethoxyphenoxy)ethanone
CID 120750346
N-[3-[2-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-oxoethoxy]phenyl]cyclopropanecarboxamide;hydrochloride
CID 119624774

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethoxy]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[3-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethoxy]phenyl]cyclopropanecarboxamide (CID 120747954) is N-[3-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethoxy]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethoxy]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethoxy]phenyl]cyclopropanecarboxamide is N[C@@H]1CN(C(=O)COc2cccc(NC(=O)C3CC3)c2)C[C@H]1c1ccccc1.
What is the InChIKey of N-[3-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethoxy]phenyl]cyclopropanecarboxamide?
The InChIKey is MPEQBBOHXDUIEP-VQTJNVASSA-N. The full InChI is InChI=1S/C22H25N3O3/c23-20-13-25(12-19(20)15-5-2-1-3-6-15)21(26)14-28-18-8-4-7-17(11-18)24-22(27)16-9-10-16/h1-8,11,16,19-20H,9-10,12-14,23H2,(H,24,27)/t19-,20+/m0/s1.
What are the key properties of N-[3-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethoxy]phenyl]cyclopropanecarboxamide?
N-[3-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethoxy]phenyl]cyclopropanecarboxamide has a molecular weight of 379.46 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethoxy]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 120747954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).