(3-acetamido-2-propanoyloxyphenyl) pyrrolidine-1-carboxylate

C16H20N2O5 — CID 175598932

IUPAC(3-acetamido-2-propanoyloxyphenyl) pyrrolidine-1-carboxylate
SMILESCCC(=O)Oc1c(NC(C)=O)cccc1OC(=O)N1CCCC1
InChIInChI=1S/C16H20N2O5/c1-3-14(20)23-15-12(17-11(2)19)7-6-8-13(15)22-16(21)18-9-4-5-10-18/h6-8H,3-5,9-10H2,1-2H3,(H,17,19)
InChIKeyXOLBEEVKRRPDBG-UHFFFAOYSA-N
MW320.35 g/mol
LogP2.56
Rot. Bonds4

About (3-acetamido-2-propanoyloxyphenyl) pyrrolidine-1-carboxylate

(3-acetamido-2-propanoyloxyphenyl) pyrrolidine-1-carboxylate (PubChem CID 175598932) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is (3-acetamido-2-propanoyloxyphenyl) pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(3-acetamido-2-propanoyloxyphenyl) pyrrolidine-1-carboxylate
PubChem CID175598932
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Name(3-acetamido-2-propanoyloxyphenyl) pyrrolidine-1-carboxylate
SMILESCCC(=O)Oc1c(NC(C)=O)cccc1OC(=O)N1CCCC1
InChIInChI=1S/C16H20N2O5/c1-3-14(20)23-15-12(17-11(2)19)7-6-8-13(15)22-16(21)18-9-4-5-10-18/h6-8H,3-5,9-10H2,1-2H3,(H,17,19)
InChIKeyXOLBEEVKRRPDBG-UHFFFAOYSA-N
XLogP2.56
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-acetamido-6-phenoxyphenyl) butanoate
CID 175184242
[8-(piperidine-1-carbonyloxy)naphthalen-2-yl] piperidine-1-carboxylate
CID 23766816
(2-prop-1-en-2-ylphenyl) pyrrolidine-1-carboxylate
CID 171829484
[2-(butoxycarbonylamino)-6-methoxyphenyl] propanoate
CID 150090664
(2-propanoyloxyphenyl) 1,1-dioxo-1,3-thiazolidine-3-carboxylate
CID 57258948
(3-ethoxy-2-propanoyloxyphenyl) propanoate
CID 90031987
ethane;(4-methylnaphthalen-1-yl) piperidine-1-carboxylate
CID 142555031
[2-(propan-2-ylamino)phenyl] propanoate
CID 166978043
[2-amino-6-[(2,6-dichlorobenzoyl)amino]phenyl] propanoate
CID 66615979
(2-chloro-6-methoxyphenyl) propanoate
CID 67392608
[2,6-di(propan-2-yl)phenyl] pyrrolidine-1-carboxylate
CID 67493330
N-(2-methoxyphenyl)-2-oxo-2-pyrrolidin-1-ylacetamide
CID 550974

Frequently Asked Questions

What is the IUPAC name of (3-acetamido-2-propanoyloxyphenyl) pyrrolidine-1-carboxylate?
The IUPAC name of (3-acetamido-2-propanoyloxyphenyl) pyrrolidine-1-carboxylate (CID 175598932) is (3-acetamido-2-propanoyloxyphenyl) pyrrolidine-1-carboxylate.
What is the SMILES notation for (3-acetamido-2-propanoyloxyphenyl) pyrrolidine-1-carboxylate?
The canonical SMILES for (3-acetamido-2-propanoyloxyphenyl) pyrrolidine-1-carboxylate is CCC(=O)Oc1c(NC(C)=O)cccc1OC(=O)N1CCCC1.
What is the InChIKey of (3-acetamido-2-propanoyloxyphenyl) pyrrolidine-1-carboxylate?
The InChIKey is XOLBEEVKRRPDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-3-14(20)23-15-12(17-11(2)19)7-6-8-13(15)22-16(21)18-9-4-5-10-18/h6-8H,3-5,9-10H2,1-2H3,(H,17,19).
What are the key properties of (3-acetamido-2-propanoyloxyphenyl) pyrrolidine-1-carboxylate?
(3-acetamido-2-propanoyloxyphenyl) pyrrolidine-1-carboxylate has a molecular weight of 320.35 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetamido-2-propanoyloxyphenyl) pyrrolidine-1-carboxylate is sourced from PubChem (CID 175598932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).