(3-cyanophenyl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate

C16H15N3O2 — CID 61314737

IUPAC(3-cyanophenyl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate
SMILESN#Cc1cccc(COC(=O)c2cc(N)cn2C2CC2)c1
InChIInChI=1S/C16H15N3O2/c17-8-11-2-1-3-12(6-11)10-21-16(20)15-7-13(18)9-19(15)14-4-5-14/h1-3,6-7,9,14H,4-5,10,18H2
InChIKeyXKHCTKGIFBYBCX-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.63
Rot. Bonds4

About (3-cyanophenyl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate

(3-cyanophenyl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate (PubChem CID 61314737) has the molecular formula C16H15N3O2 and a molecular weight of 281.31 g/mol. Its IUPAC name is (3-cyanophenyl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate.

Molecular Properties

Compound Name(3-cyanophenyl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate
PubChem CID61314737
Molecular FormulaC16H15N3O2
Molecular Weight281.31 g/mol
Exact Mass281.12
IUPAC Name(3-cyanophenyl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate
SMILESN#Cc1cccc(COC(=O)c2cc(N)cn2C2CC2)c1
InChIInChI=1S/C16H15N3O2/c17-8-11-2-1-3-12(6-11)10-21-16(20)15-7-13(18)9-19(15)14-4-5-14/h1-3,6-7,9,14H,4-5,10,18H2
InChIKeyXKHCTKGIFBYBCX-UHFFFAOYSA-N
XLogP2.63
TPSA81.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 4-amino-1-cyclopropylpyrrole-2-carboxylate
CID 61308860
(2-cyano-3-pyridinyl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate
CID 62895487
(1-methylpyrazol-3-yl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate
CID 82876097
(5-chlorothiophen-2-yl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate
CID 61314370
(5-cyano-5-methylhexyl) 4-amino-1-cyclopropylpyrrole-2-carboxylate
CID 106713730
(3-cyanophenyl)methyl 2-(3-aminophenyl)acetate
CID 62499042
3-methoxypropyl 4-amino-1-cyclopropylpyrrole-2-carboxylate
CID 61309416
(3-cyanophenyl)methyl 4-(4-hydroxyphenyl)benzoate
CID 7133515
(3-cyanophenyl)methyl 2-bromobenzoate
CID 7476786
2-phenylsulfanylethyl 4-amino-1-cyclopropylpyrrole-2-carboxylate
CID 79228438
(3-cyanophenyl)methyl 4-amino-3-fluorobenzoate
CID 62682433
(3-cyanophenyl)methyl 4-(1,3-dithiolan-2-yl)benzoate
CID 7744250

Frequently Asked Questions

What is the IUPAC name of (3-cyanophenyl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate?
The IUPAC name of (3-cyanophenyl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate (CID 61314737) is (3-cyanophenyl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate.
What is the SMILES notation for (3-cyanophenyl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate?
The canonical SMILES for (3-cyanophenyl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate is N#Cc1cccc(COC(=O)c2cc(N)cn2C2CC2)c1.
What is the InChIKey of (3-cyanophenyl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate?
The InChIKey is XKHCTKGIFBYBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c17-8-11-2-1-3-12(6-11)10-21-16(20)15-7-13(18)9-19(15)14-4-5-14/h1-3,6-7,9,14H,4-5,10,18H2.
What are the key properties of (3-cyanophenyl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate?
(3-cyanophenyl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate has a molecular weight of 281.31 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyanophenyl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate is sourced from PubChem (CID 61314737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).