tert-butyl N-[(3R)-1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]carbamate

C15H22ClN3O2 — CID 71629138

IUPACtert-butyl N-[(3R)-1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(Cc2ccc(Cl)nc2)C1
InChIInChI=1S/C15H22ClN3O2/c1-15(2,3)21-14(20)18-12-6-7-19(10-12)9-11-4-5-13(16)17-8-11/h4-5,8,12H,6-7,9-10H2,1-3H3,(H,18,20)/t12-/m1/s1
InChIKeyUROOWQSWNMCSFI-GFCCVEGCSA-N
MW311.81 g/mol
LogP2.83
Rot. Bonds3

About tert-butyl N-[(3R)-1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]carbamate (PubChem CID 71629138) has the molecular formula C15H22ClN3O2 and a molecular weight of 311.81 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]carbamate
PubChem CID71629138
Molecular FormulaC15H22ClN3O2
Molecular Weight311.81 g/mol
Exact Mass311.14
IUPAC Nametert-butyl N-[(3R)-1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(Cc2ccc(Cl)nc2)C1
InChIInChI=1S/C15H22ClN3O2/c1-15(2,3)21-14(20)18-12-6-7-19(10-12)9-11-4-5-13(16)17-8-11/h4-5,8,12H,6-7,9-10H2,1-3H3,(H,18,20)/t12-/m1/s1
InChIKeyUROOWQSWNMCSFI-GFCCVEGCSA-N
XLogP2.83
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 18426224
tert-butyl N-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 75994006
tert-butyl N-[(3R)-1-[(4-ethoxyphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 90686359
tert-butyl N-[1-[[4-(aminomethyl)phenyl]methyl]pyrrolidin-3-yl]carbamate
CID 175191930
tert-butyl N-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 21034112
tert-butyl N-[(3R)-1-benzylpyrrolidin-3-yl]carbamate
CID 10286119
tert-butyl N-[(3S)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 53256445
tert-butyl N-[(3R)-1-[(6-chloropyridazin-3-yl)methyl]pyrrolidin-3-yl]carbamate
CID 71629139
tert-butyl N-[(3R)-1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 53256253
tert-butyl N-[(3R)-1-[(4-benzoylphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 141133499
tert-butyl N-[1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 75993992
tert-butyl N-[[(3S)-1-[(6-chloro-3-pyridinyl)methyl]piperidin-3-yl]methyl]carbamate
CID 95044081

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]carbamate (CID 71629138) is tert-butyl N-[(3R)-1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCN(Cc2ccc(Cl)nc2)C1.
What is the InChIKey of tert-butyl N-[(3R)-1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]carbamate?
The InChIKey is UROOWQSWNMCSFI-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H22ClN3O2/c1-15(2,3)21-14(20)18-12-6-7-19(10-12)9-11-4-5-13(16)17-8-11/h4-5,8,12H,6-7,9-10H2,1-3H3,(H,18,20)/t12-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]carbamate has a molecular weight of 311.81 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 71629138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).