tert-butyl (3R)-3-[(3-acetylphenyl)carbamoylamino]pyrrolidine-1-carboxylate

C18H25N3O4 — CID 95318306

IUPACtert-butyl (3R)-3-[(3-acetylphenyl)carbamoylamino]pyrrolidine-1-carboxylate
SMILESCC(=O)c1cccc(NC(=O)N[C@@H]2CCN(C(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C18H25N3O4/c1-12(22)13-6-5-7-14(10-13)19-16(23)20-15-8-9-21(11-15)17(24)25-18(2,3)4/h5-7,10,15H,8-9,11H2,1-4H3,(H2,19,20,23)/t15-/m1/s1
InChIKeyABYIFTDSNJJQFN-OAHLLOKOSA-N
MW347.42 g/mol
LogP3.02
Rot. Bonds3

About tert-butyl (3R)-3-[(3-acetylphenyl)carbamoylamino]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[(3-acetylphenyl)carbamoylamino]pyrrolidine-1-carboxylate (PubChem CID 95318306) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(3-acetylphenyl)carbamoylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(3-acetylphenyl)carbamoylamino]pyrrolidine-1-carboxylate
PubChem CID95318306
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Nametert-butyl (3R)-3-[(3-acetylphenyl)carbamoylamino]pyrrolidine-1-carboxylate
SMILESCC(=O)c1cccc(NC(=O)N[C@@H]2CCN(C(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C18H25N3O4/c1-12(22)13-6-5-7-14(10-13)19-16(23)20-15-8-9-21(11-15)17(24)25-18(2,3)4/h5-7,10,15H,8-9,11H2,1-4H3,(H2,19,20,23)/t15-/m1/s1
InChIKeyABYIFTDSNJJQFN-OAHLLOKOSA-N
XLogP3.02
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-acetylphenyl)-3-cyclopropylurea
CID 47032116
tert-butyl 3-(pyridine-4-carbonylamino)pyrrolidine-1-carboxylate
CID 66630666
tert-butyl 4-[[3-(1-methyltetrazol-5-yl)phenyl]carbamoylamino]piperidine-1-carboxylate
CID 55808806
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]benzoic acid
CID 53255865
tert-butyl N-[3-[4-(cyclopropylcarbamoyl)piperidine-1-carbonyl]phenyl]carbamate
CID 55904279
tert-butyl (3aR,7aS)-5-[3-(methoxycarbonylamino)benzoyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
CID 124882776
tert-butyl 4-(benzoylcarbamoylamino)piperidine-1-carboxylate
CID 58602980
tert-butyl 4-[(2-methyl-1,3-benzothiazol-6-yl)carbamoylamino]piperidine-1-carboxylate
CID 25070782
tert-butyl 3-[(3-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate
CID 51255258
tert-butyl (3R)-3-benzamidopiperidine-1-carboxylate
CID 124562496
tert-butyl (3S)-3-[(4-iodobenzoyl)amino]pyrrolidine-1-carboxylate
CID 169298596
tert-butyl 4-(3-acetamidophenyl)piperidine-1-carboxylate
CID 22049422

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(3-acetylphenyl)carbamoylamino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(3-acetylphenyl)carbamoylamino]pyrrolidine-1-carboxylate (CID 95318306) is tert-butyl (3R)-3-[(3-acetylphenyl)carbamoylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(3-acetylphenyl)carbamoylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(3-acetylphenyl)carbamoylamino]pyrrolidine-1-carboxylate is CC(=O)c1cccc(NC(=O)N[C@@H]2CCN(C(=O)OC(C)(C)C)C2)c1.
What is the InChIKey of tert-butyl (3R)-3-[(3-acetylphenyl)carbamoylamino]pyrrolidine-1-carboxylate?
The InChIKey is ABYIFTDSNJJQFN-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-12(22)13-6-5-7-14(10-13)19-16(23)20-15-8-9-21(11-15)17(24)25-18(2,3)4/h5-7,10,15H,8-9,11H2,1-4H3,(H2,19,20,23)/t15-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(3-acetylphenyl)carbamoylamino]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[(3-acetylphenyl)carbamoylamino]pyrrolidine-1-carboxylate has a molecular weight of 347.42 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(3-acetylphenyl)carbamoylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 95318306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).