tert-butyl N-[(2R)-2-(3-chloropyrrol-1-yl)propyl]carbamate

C12H19ClN2O2 — CID 175182745

IUPACtert-butyl N-[(2R)-2-(3-chloropyrrol-1-yl)propyl]carbamate
SMILESC[C@H](CNC(=O)OC(C)(C)C)n1ccc(Cl)c1
InChIInChI=1S/C12H19ClN2O2/c1-9(15-6-5-10(13)8-15)7-14-11(16)17-12(2,3)4/h5-6,8-9H,7H2,1-4H3,(H,14,16)/t9-/m1/s1
InChIKeyXFXALDWROWQAFK-SECBINFHSA-N
MW258.75 g/mol
LogP3.23
Rot. Bonds3

About tert-butyl N-[(2R)-2-(3-chloropyrrol-1-yl)propyl]carbamate

tert-butyl N-[(2R)-2-(3-chloropyrrol-1-yl)propyl]carbamate (PubChem CID 175182745) has the molecular formula C12H19ClN2O2 and a molecular weight of 258.75 g/mol. Its IUPAC name is tert-butyl N-[(2R)-2-(3-chloropyrrol-1-yl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-2-(3-chloropyrrol-1-yl)propyl]carbamate
PubChem CID175182745
Molecular FormulaC12H19ClN2O2
Molecular Weight258.75 g/mol
Exact Mass258.11
IUPAC Nametert-butyl N-[(2R)-2-(3-chloropyrrol-1-yl)propyl]carbamate
SMILESC[C@H](CNC(=O)OC(C)(C)C)n1ccc(Cl)c1
InChIInChI=1S/C12H19ClN2O2/c1-9(15-6-5-10(13)8-15)7-14-11(16)17-12(2,3)4/h5-6,8-9H,7H2,1-4H3,(H,14,16)/t9-/m1/s1
InChIKeyXFXALDWROWQAFK-SECBINFHSA-N
XLogP3.23
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.75
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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tert-butyl N-[2-(4-chlorophenyl)-3-oxopropyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-2-(3-chloropyrrol-1-yl)propyl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-2-(3-chloropyrrol-1-yl)propyl]carbamate (CID 175182745) is tert-butyl N-[(2R)-2-(3-chloropyrrol-1-yl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-2-(3-chloropyrrol-1-yl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-2-(3-chloropyrrol-1-yl)propyl]carbamate is C[C@H](CNC(=O)OC(C)(C)C)n1ccc(Cl)c1.
What is the InChIKey of tert-butyl N-[(2R)-2-(3-chloropyrrol-1-yl)propyl]carbamate?
The InChIKey is XFXALDWROWQAFK-SECBINFHSA-N. The full InChI is InChI=1S/C12H19ClN2O2/c1-9(15-6-5-10(13)8-15)7-14-11(16)17-12(2,3)4/h5-6,8-9H,7H2,1-4H3,(H,14,16)/t9-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-2-(3-chloropyrrol-1-yl)propyl]carbamate?
tert-butyl N-[(2R)-2-(3-chloropyrrol-1-yl)propyl]carbamate has a molecular weight of 258.75 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-2-(3-chloropyrrol-1-yl)propyl]carbamate is sourced from PubChem (CID 175182745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).