tert-butyl N-[(3R)-1-(5-iodo-2-pyridinyl)pyrrolidin-3-yl]-N-methylcarbamate

C15H22IN3O2 — CID 59704510

IUPACtert-butyl N-[(3R)-1-(5-iodo-2-pyridinyl)pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1CCN(c2ccc(I)cn2)C1
InChIInChI=1S/C15H22IN3O2/c1-15(2,3)21-14(20)18(4)12-7-8-19(10-12)13-6-5-11(16)9-17-13/h5-6,9,12H,7-8,10H2,1-4H3/t12-/m1/s1
InChIKeySUNSTEQNCTYVKP-GFCCVEGCSA-N
MW403.26 g/mol
LogP3.13
Rot. Bonds2

About tert-butyl N-[(3R)-1-(5-iodo-2-pyridinyl)pyrrolidin-3-yl]-N-methylcarbamate

tert-butyl N-[(3R)-1-(5-iodo-2-pyridinyl)pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 59704510) has the molecular formula C15H22IN3O2 and a molecular weight of 403.26 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-(5-iodo-2-pyridinyl)pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-(5-iodo-2-pyridinyl)pyrrolidin-3-yl]-N-methylcarbamate
PubChem CID59704510
Molecular FormulaC15H22IN3O2
Molecular Weight403.26 g/mol
Exact Mass403.08
IUPAC Nametert-butyl N-[(3R)-1-(5-iodo-2-pyridinyl)pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1CCN(c2ccc(I)cn2)C1
InChIInChI=1S/C15H22IN3O2/c1-15(2,3)21-14(20)18(4)12-7-8-19(10-12)13-6-5-11(16)9-17-13/h5-6,9,12H,7-8,10H2,1-4H3/t12-/m1/s1
InChIKeySUNSTEQNCTYVKP-GFCCVEGCSA-N
XLogP3.13
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.26
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

6-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]pyridazine-3-carboxylic acid
CID 175506304
ethyl 6-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]pyridine-3-carboxylate
CID 86777154
tert-butyl N-methyl-N-[(3S)-1-pyridin-2-ylpiperidin-3-yl]carbamate
CID 97166902
tert-butyl N-[1-[5-[(4-butoxybenzoyl)amino]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 58867696
tert-butyl N-methyl-N-[(3R)-1-quinoxalin-2-ylpiperidin-3-yl]carbamate
CID 97166923
tert-butyl N-[1-[5-[(2-chloro-5-ethylbenzoyl)amino]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 173074039
tert-butyl N-methyl-N-[1-(6-methylpyridazin-3-yl)azetidin-3-yl]carbamate
CID 146078134
tert-butyl N-[(3R)-1-[6-(5-bromo-3-hydroxy-2-pyridinyl)pyridazin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate
CID 155287402
tert-butyl N-methyl-N-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]carbamate
CID 132508976
tert-butyl N-[1-(5-bromopyrimidin-2-yl)piperidin-3-yl]-N-methylcarbamate
CID 140914655
tert-butyl N-[(3R)-1-(5-chloropyrimidin-2-yl)piperidin-3-yl]-N-methylcarbamate
CID 97166895
tert-butyl N-methyl-N-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]carbamate
CID 71648616

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-(5-iodo-2-pyridinyl)pyrrolidin-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(3R)-1-(5-iodo-2-pyridinyl)pyrrolidin-3-yl]-N-methylcarbamate (CID 59704510) is tert-butyl N-[(3R)-1-(5-iodo-2-pyridinyl)pyrrolidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-(5-iodo-2-pyridinyl)pyrrolidin-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-(5-iodo-2-pyridinyl)pyrrolidin-3-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)[C@@H]1CCN(c2ccc(I)cn2)C1.
What is the InChIKey of tert-butyl N-[(3R)-1-(5-iodo-2-pyridinyl)pyrrolidin-3-yl]-N-methylcarbamate?
The InChIKey is SUNSTEQNCTYVKP-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H22IN3O2/c1-15(2,3)21-14(20)18(4)12-7-8-19(10-12)13-6-5-11(16)9-17-13/h5-6,9,12H,7-8,10H2,1-4H3/t12-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-(5-iodo-2-pyridinyl)pyrrolidin-3-yl]-N-methylcarbamate?
tert-butyl N-[(3R)-1-(5-iodo-2-pyridinyl)pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 403.26 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-(5-iodo-2-pyridinyl)pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 59704510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).