tert-butyl N-[(3S)-1-(5-iodopyrimidin-2-yl)piperidin-3-yl]carbamate

C14H21IN4O2 — CID 171390444

IUPACtert-butyl N-[(3S)-1-(5-iodopyrimidin-2-yl)piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCN(c2ncc(I)cn2)C1
InChIInChI=1S/C14H21IN4O2/c1-14(2,3)21-13(20)18-11-5-4-6-19(9-11)12-16-7-10(15)8-17-12/h7-8,11H,4-6,9H2,1-3H3,(H,18,20)/t11-/m0/s1
InChIKeyKZWZMLRECRONSF-NSHDSACASA-N
MW404.25 g/mol
LogP2.57
Rot. Bonds2

About tert-butyl N-[(3S)-1-(5-iodopyrimidin-2-yl)piperidin-3-yl]carbamate

tert-butyl N-[(3S)-1-(5-iodopyrimidin-2-yl)piperidin-3-yl]carbamate (PubChem CID 171390444) has the molecular formula C14H21IN4O2 and a molecular weight of 404.25 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-(5-iodopyrimidin-2-yl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-(5-iodopyrimidin-2-yl)piperidin-3-yl]carbamate
PubChem CID171390444
Molecular FormulaC14H21IN4O2
Molecular Weight404.25 g/mol
Exact Mass404.07
IUPAC Nametert-butyl N-[(3S)-1-(5-iodopyrimidin-2-yl)piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCN(c2ncc(I)cn2)C1
InChIInChI=1S/C14H21IN4O2/c1-14(2,3)21-13(20)18-11-5-4-6-19(9-11)12-16-7-10(15)8-17-12/h7-8,11H,4-6,9H2,1-3H3,(H,18,20)/t11-/m0/s1
InChIKeyKZWZMLRECRONSF-NSHDSACASA-N
XLogP2.57
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.25
LogP ≤ 52.57
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-[1-(5-hydroxypyrimidin-2-yl)piperidin-3-yl]carbamate
CID 165437493
tert-butyl N-[(3R)-1-(5-chloropyrimidin-2-yl)piperidin-3-yl]carbamate
CID 86329478
sodium 2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidine-5-carboxylate
CID 172624053
tert-butyl N-[(3S)-1-(5-hydroxypyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 165437491
tert-butyl N-[(3R)-1-(5-methylpyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 164950783
tert-butyl N-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 71632079
tert-butyl N-[(3R)-1-(2-chloro-5-iodo-4-pyridinyl)piperidin-3-yl]carbamate
CID 172626606
tert-butyl N-[(2R)-1-oxo-1-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]amino]propan-2-yl]carbamate
CID 94518257
tert-butyl N-[(3R)-1-(4-methoxypyrimidin-2-yl)piperidin-3-yl]carbamate
CID 97007663
tert-butyl N-[(3R)-1-(4-methyl-3-oxopyrazin-2-yl)piperidin-3-yl]carbamate
CID 99817733
tert-butyl N-[1-(6-methyl-2-pyridinyl)piperidin-3-yl]carbamate
CID 133482310
tert-butyl N-[(3S)-1-(3-amino-4-pyridinyl)piperidin-3-yl]carbamate
CID 59332360

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-(5-iodopyrimidin-2-yl)piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-(5-iodopyrimidin-2-yl)piperidin-3-yl]carbamate (CID 171390444) is tert-butyl N-[(3S)-1-(5-iodopyrimidin-2-yl)piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-(5-iodopyrimidin-2-yl)piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-(5-iodopyrimidin-2-yl)piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCN(c2ncc(I)cn2)C1.
What is the InChIKey of tert-butyl N-[(3S)-1-(5-iodopyrimidin-2-yl)piperidin-3-yl]carbamate?
The InChIKey is KZWZMLRECRONSF-NSHDSACASA-N. The full InChI is InChI=1S/C14H21IN4O2/c1-14(2,3)21-13(20)18-11-5-4-6-19(9-11)12-16-7-10(15)8-17-12/h7-8,11H,4-6,9H2,1-3H3,(H,18,20)/t11-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-(5-iodopyrimidin-2-yl)piperidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-(5-iodopyrimidin-2-yl)piperidin-3-yl]carbamate has a molecular weight of 404.25 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-(5-iodopyrimidin-2-yl)piperidin-3-yl]carbamate is sourced from PubChem (CID 171390444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).