ethyl 3-oxo-3-[1-(phenylmethoxycarbonylamino)cyclopropyl]propanoate

C16H19NO5 — CID 134181852

IUPACethyl 3-oxo-3-[1-(phenylmethoxycarbonylamino)cyclopropyl]propanoate
SMILESCCOC(=O)CC(=O)C1(NC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C16H19NO5/c1-2-21-14(19)10-13(18)16(8-9-16)17-15(20)22-11-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,17,20)
InChIKeyUNLBRQFDWCYXGQ-UHFFFAOYSA-N
MW305.33 g/mol
LogP1.97
Rot. Bonds7

About ethyl 3-oxo-3-[1-(phenylmethoxycarbonylamino)cyclopropyl]propanoate

ethyl 3-oxo-3-[1-(phenylmethoxycarbonylamino)cyclopropyl]propanoate (PubChem CID 134181852) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is ethyl 3-oxo-3-[1-(phenylmethoxycarbonylamino)cyclopropyl]propanoate.

Molecular Properties

Compound Nameethyl 3-oxo-3-[1-(phenylmethoxycarbonylamino)cyclopropyl]propanoate
PubChem CID134181852
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Nameethyl 3-oxo-3-[1-(phenylmethoxycarbonylamino)cyclopropyl]propanoate
SMILESCCOC(=O)CC(=O)C1(NC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C16H19NO5/c1-2-21-14(19)10-13(18)16(8-9-16)17-15(20)22-11-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,17,20)
InChIKeyUNLBRQFDWCYXGQ-UHFFFAOYSA-N
XLogP1.97
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[1-(hydroxymethyl)cyclopropyl]carbamate;ethyl 1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate
CID 158945243
(2R)-2-[[1-(phenylmethoxycarbonylamino)cyclopropanecarbonyl]amino]propanoic acid
CID 70234502
1-(phenylmethoxycarbonylamino)-4-propylcyclohexane-1-carboxylic acid
CID 103663689
trans-methyl (4R,5R)-4,5-dimethoxy-1-(phenylmethoxycarbonylamino)cycloheptane-1-carboxylate
CID 23629479
ethyl 3-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 68727772
ethyl 1-(phenylmethoxycarbonylaminomethyl)cyclopropane-1-carboxylate
CID 139907855
methyl 3-(phenylmethoxycarbonylamino)oxetane-3-carboxylate
CID 129285191
ethyl 3-oxo-5-(phenylmethoxycarbonylamino)pentanoate
CID 15195445
methyl (2R,3R)-2,3-dimethyl-8-(phenylmethoxycarbonylamino)-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 101468170
benzyl N-(3-amino-1-bicyclo[1.1.1]pentanyl)carbamate
CID 154728317
1-O-benzyl 4-O-methyl 4-[(3-ethoxy-3-oxopropanoyl)amino]piperidine-1,4-dicarboxylate
CID 70987725
benzyl N-[4-(aminomethyl)-1-bicyclo[2.2.2]octanyl]carbamate;hydrochloride
CID 155387433

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-3-[1-(phenylmethoxycarbonylamino)cyclopropyl]propanoate?
The IUPAC name of ethyl 3-oxo-3-[1-(phenylmethoxycarbonylamino)cyclopropyl]propanoate (CID 134181852) is ethyl 3-oxo-3-[1-(phenylmethoxycarbonylamino)cyclopropyl]propanoate.
What is the SMILES notation for ethyl 3-oxo-3-[1-(phenylmethoxycarbonylamino)cyclopropyl]propanoate?
The canonical SMILES for ethyl 3-oxo-3-[1-(phenylmethoxycarbonylamino)cyclopropyl]propanoate is CCOC(=O)CC(=O)C1(NC(=O)OCc2ccccc2)CC1.
What is the InChIKey of ethyl 3-oxo-3-[1-(phenylmethoxycarbonylamino)cyclopropyl]propanoate?
The InChIKey is UNLBRQFDWCYXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5/c1-2-21-14(19)10-13(18)16(8-9-16)17-15(20)22-11-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,17,20).
What are the key properties of ethyl 3-oxo-3-[1-(phenylmethoxycarbonylamino)cyclopropyl]propanoate?
ethyl 3-oxo-3-[1-(phenylmethoxycarbonylamino)cyclopropyl]propanoate has a molecular weight of 305.33 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-3-[1-(phenylmethoxycarbonylamino)cyclopropyl]propanoate is sourced from PubChem (CID 134181852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).