tert-butyl (2S)-2-(4-chloro-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate

C13H19ClN2O2 — CID 158176511

IUPACtert-butyl (2S)-2-(4-chloro-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(Cl)C1
InChIInChI=1S/C13H19ClN2O2/c1-13(2,3)18-12(17)16-6-4-5-11(16)10-7-9(14)8-15-10/h8,11H,4-7H2,1-3H3/t11-/m0/s1
InChIKeyKDBNXXSEUZBAAR-NSHDSACASA-N
MW270.76 g/mol
LogP3.31
Rot. Bonds1

About tert-butyl (2S)-2-(4-chloro-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate

tert-butyl (2S)-2-(4-chloro-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate (PubChem CID 158176511) has the molecular formula C13H19ClN2O2 and a molecular weight of 270.76 g/mol. Its IUPAC name is tert-butyl (2S)-2-(4-chloro-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(4-chloro-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate
PubChem CID158176511
Molecular FormulaC13H19ClN2O2
Molecular Weight270.76 g/mol
Exact Mass270.11
IUPAC Nametert-butyl (2S)-2-(4-chloro-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(Cl)C1
InChIInChI=1S/C13H19ClN2O2/c1-13(2,3)18-12(17)16-6-4-5-11(16)10-7-9(14)8-15-10/h8,11H,4-7H2,1-3H3/t11-/m0/s1
InChIKeyKDBNXXSEUZBAAR-NSHDSACASA-N
XLogP3.31
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S)-2-(4-chloro-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate;4-chloro-2-[(2S)-pyrrolidin-2-yl]-3H-pyrrole
CID 159328596
tert-butyl (2S)-2-[4-(4-phenylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 161397328
tert-butyl (2S)-2-(5-bromo-4-chloro-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate
CID 157217260
tert-butyl (2S)-2-(1H-imidazol-5-yl)pyrrolidine-1-carboxylate
CID 114986170
tert-butyl (2S)-2-(3-chloropyrazin-2-yl)pyrrolidine-1-carboxylate
CID 124997181
tert-butyl 2-(3,4-dichlorophenyl)pyrrolidine-1-carboxylate
CID 65142557
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
tert-butyl (2S)-2-formylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(3H-pyrrol-2-yl)pyrrolidine-1-carboxylate;oxaldehyde
CID 157398002
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 86309421
tert-butyl 2-(1H-pyrazol-4-yl)pyrrolidine-1-carboxylate
CID 122170287
tert-butyl (2S)-2-(5-bromo-3H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carboxylate
CID 58226798

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(4-chloro-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(4-chloro-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate (CID 158176511) is tert-butyl (2S)-2-(4-chloro-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(4-chloro-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(4-chloro-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(Cl)C1.
What is the InChIKey of tert-butyl (2S)-2-(4-chloro-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is KDBNXXSEUZBAAR-NSHDSACASA-N. The full InChI is InChI=1S/C13H19ClN2O2/c1-13(2,3)18-12(17)16-6-4-5-11(16)10-7-9(14)8-15-10/h8,11H,4-7H2,1-3H3/t11-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(4-chloro-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(4-chloro-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 270.76 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(4-chloro-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 158176511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).