tert-butyl N-[(3S)-1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]carbamate

C14H20ClN3O2 — CID 133400783

IUPACtert-butyl N-[(3S)-1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(c2ccc(Cl)cn2)C1
InChIInChI=1S/C14H20ClN3O2/c1-14(2,3)20-13(19)17-11-6-7-18(9-11)12-5-4-10(15)8-16-12/h4-5,8,11H,6-7,9H2,1-3H3,(H,17,19)/t11-/m0/s1
InChIKeyHFAQIJFPAZYJTE-NSHDSACASA-N
MW297.79 g/mol
LogP2.84
Rot. Bonds2

About tert-butyl N-[(3S)-1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]carbamate (PubChem CID 133400783) has the molecular formula C14H20ClN3O2 and a molecular weight of 297.79 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]carbamate
PubChem CID133400783
Molecular FormulaC14H20ClN3O2
Molecular Weight297.79 g/mol
Exact Mass297.12
IUPAC Nametert-butyl N-[(3S)-1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(c2ccc(Cl)cn2)C1
InChIInChI=1S/C14H20ClN3O2/c1-14(2,3)20-13(19)17-11-6-7-18(9-11)12-5-4-10(15)8-16-12/h4-5,8,11H,6-7,9H2,1-3H3,(H,17,19)/t11-/m0/s1
InChIKeyHFAQIJFPAZYJTE-NSHDSACASA-N
XLogP2.84
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(3S)-1-(5-methyl-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 71634683
tert-butyl N-[(3R)-1-(5-methyl-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 71634685
tert-butyl N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamate
CID 67001614
tert-butyl N-[(3R)-1-(4-chlorophenyl)pyrrolidin-3-yl]carbamate
CID 178166297
tert-butyl N-[1-[5-[[4-(4-chlorophenyl)cyclohexanecarbonyl]amino]-2-pyridinyl]pyrrolidin-3-yl]carbamate;molecular hydrogen
CID 160658679
tert-butyl N-[(3R)-1-(5-chloropyrimidin-2-yl)piperidin-3-yl]carbamate
CID 86329478
tert-butyl N-[(3R)-1-(6-fluoropyridazin-3-yl)pyrrolidin-3-yl]carbamate
CID 129161455
tert-butyl N-[1-(2-chloro-4-pyridinyl)pyrrolidin-3-yl]carbamate
CID 121204853
tert-butyl N-[(3R)-1-(5-nitro-2-pyridinyl)piperidin-3-yl]carbamate
CID 97174007
tert-butyl N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamate
CID 86625881
tert-butyl N-[1-(4-methyl-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 18667607
tert-butyl N-[1-[3-(3,5-dichlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate
CID 133293196

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]carbamate (CID 133400783) is tert-butyl N-[(3S)-1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCN(c2ccc(Cl)cn2)C1.
What is the InChIKey of tert-butyl N-[(3S)-1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]carbamate?
The InChIKey is HFAQIJFPAZYJTE-NSHDSACASA-N. The full InChI is InChI=1S/C14H20ClN3O2/c1-14(2,3)20-13(19)17-11-6-7-18(9-11)12-5-4-10(15)8-16-12/h4-5,8,11H,6-7,9H2,1-3H3,(H,17,19)/t11-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]carbamate has a molecular weight of 297.79 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 133400783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).