tert-butyl N-[2-[2-(5-iodopyrimidin-2-yl)pyrrolidin-1-yl]ethyl]carbamate

C15H23IN4O2 — CID 118429390

IUPACtert-butyl N-[2-[2-(5-iodopyrimidin-2-yl)pyrrolidin-1-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN1CCCC1c1ncc(I)cn1
InChIInChI=1S/C15H23IN4O2/c1-15(2,3)22-14(21)17-6-8-20-7-4-5-12(20)13-18-9-11(16)10-19-13/h9-10,12H,4-8H2,1-3H3,(H,17,21)
InChIKeySNDSJRNFOOMDBR-UHFFFAOYSA-N
MW418.28 g/mol
LogP2.74
Rot. Bonds4

About tert-butyl N-[2-[2-(5-iodopyrimidin-2-yl)pyrrolidin-1-yl]ethyl]carbamate

tert-butyl N-[2-[2-(5-iodopyrimidin-2-yl)pyrrolidin-1-yl]ethyl]carbamate (PubChem CID 118429390) has the molecular formula C15H23IN4O2 and a molecular weight of 418.28 g/mol. Its IUPAC name is tert-butyl N-[2-[2-(5-iodopyrimidin-2-yl)pyrrolidin-1-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-(5-iodopyrimidin-2-yl)pyrrolidin-1-yl]ethyl]carbamate
PubChem CID118429390
Molecular FormulaC15H23IN4O2
Molecular Weight418.28 g/mol
Exact Mass418.09
IUPAC Nametert-butyl N-[2-[2-(5-iodopyrimidin-2-yl)pyrrolidin-1-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN1CCCC1c1ncc(I)cn1
InChIInChI=1S/C15H23IN4O2/c1-15(2,3)22-14(21)17-6-8-20-7-4-5-12(20)13-18-9-11(16)10-19-13/h9-10,12H,4-8H2,1-3H3,(H,17,21)
InChIKeySNDSJRNFOOMDBR-UHFFFAOYSA-N
XLogP2.74
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.28
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[2-(5-methylpyrimidin-2-yl)pyrrolidin-1-yl]ethyl]carbamate
CID 144936831
tert-butyl N-[2-(2-ethylpyrrolidin-1-yl)ethyl]carbamate
CID 68883286
tert-butyl N-[3-[(5-iodopyrimidin-2-yl)amino]propyl]carbamate
CID 104843546
tert-butyl N-[(3S)-1-(5-iodopyrimidin-2-yl)piperidin-3-yl]carbamate
CID 171390444
tert-butyl N-[2-[(5-iodo-3-pyridinyl)oxy]ethyl]carbamate
CID 145472703
(2S)-1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]pyrrolidine-2-carboxylic acid
CID 175604221
tert-butyl N-[3-[(1-methylazepan-4-yl)amino]propyl]carbamate
CID 103859795
tert-butyl N-[4-[(2S)-2-carbamoylpyrrolidin-1-yl]butyl]carbamate
CID 54459116
tert-butyl N-[2-[(2S,6R)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]ethyl]carbamate
CID 169204008
tert-butyl N-[2-[2-[[5-(1-methylpyrrolidin-2-yl)-3-pyridinyl]oxy]ethylamino]-2-oxoethyl]carbamate
CID 123619076
tert-butyl N-[[1-(5-methylpyrimidin-2-yl)pyrrolidin-2-yl]methyl]carbamate
CID 133403597
tert-butyl N-[3-(4-methylazepan-1-yl)propyl]carbamate
CID 143014602

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-(5-iodopyrimidin-2-yl)pyrrolidin-1-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-(5-iodopyrimidin-2-yl)pyrrolidin-1-yl]ethyl]carbamate (CID 118429390) is tert-butyl N-[2-[2-(5-iodopyrimidin-2-yl)pyrrolidin-1-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-(5-iodopyrimidin-2-yl)pyrrolidin-1-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-(5-iodopyrimidin-2-yl)pyrrolidin-1-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCN1CCCC1c1ncc(I)cn1.
What is the InChIKey of tert-butyl N-[2-[2-(5-iodopyrimidin-2-yl)pyrrolidin-1-yl]ethyl]carbamate?
The InChIKey is SNDSJRNFOOMDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23IN4O2/c1-15(2,3)22-14(21)17-6-8-20-7-4-5-12(20)13-18-9-11(16)10-19-13/h9-10,12H,4-8H2,1-3H3,(H,17,21).
What are the key properties of tert-butyl N-[2-[2-(5-iodopyrimidin-2-yl)pyrrolidin-1-yl]ethyl]carbamate?
tert-butyl N-[2-[2-(5-iodopyrimidin-2-yl)pyrrolidin-1-yl]ethyl]carbamate has a molecular weight of 418.28 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-(5-iodopyrimidin-2-yl)pyrrolidin-1-yl]ethyl]carbamate is sourced from PubChem (CID 118429390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).