tert-butyl N-[(3R)-1-[(4-iodophenyl)carbamoyl]piperidin-3-yl]carbamate

C17H24IN3O3 — CID 165429722

IUPACtert-butyl N-[(3R)-1-[(4-iodophenyl)carbamoyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN(C(=O)Nc2ccc(I)cc2)C1
InChIInChI=1S/C17H24IN3O3/c1-17(2,3)24-16(23)20-14-5-4-10-21(11-14)15(22)19-13-8-6-12(18)7-9-13/h6-9,14H,4-5,10-11H2,1-3H3,(H,19,22)(H,20,23)/t14-/m1/s1
InChIKeyIXVZFGLGZQBNHP-CQSZACIVSA-N
MW445.30 g/mol
LogP3.81
Rot. Bonds2

About tert-butyl N-[(3R)-1-[(4-iodophenyl)carbamoyl]piperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[(4-iodophenyl)carbamoyl]piperidin-3-yl]carbamate (PubChem CID 165429722) has the molecular formula C17H24IN3O3 and a molecular weight of 445.30 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[(4-iodophenyl)carbamoyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[(4-iodophenyl)carbamoyl]piperidin-3-yl]carbamate
PubChem CID165429722
Molecular FormulaC17H24IN3O3
Molecular Weight445.30 g/mol
Exact Mass445.09
IUPAC Nametert-butyl N-[(3R)-1-[(4-iodophenyl)carbamoyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN(C(=O)Nc2ccc(I)cc2)C1
InChIInChI=1S/C17H24IN3O3/c1-17(2,3)24-16(23)20-14-5-4-10-21(11-14)15(22)19-13-8-6-12(18)7-9-13/h6-9,14H,4-5,10-11H2,1-3H3,(H,19,22)(H,20,23)/t14-/m1/s1
InChIKeyIXVZFGLGZQBNHP-CQSZACIVSA-N
XLogP3.81
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.30
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl N-[(3R)-1-(cyclobutanecarbonyl)piperidin-3-yl]carbamate
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tert-butyl N-(1-benzoylpiperidin-3-yl)carbamate
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tert-butyl N-[(3S)-1-(prop-2-ynylcarbamoyl)piperidin-3-yl]carbamate
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tert-butyl N-[1-[(4-propan-2-ylphenyl)carbamoyl]piperidin-4-yl]carbamate
CID 46262425
tert-butyl N-[(3R)-1-(2-methylpropylcarbamoyl)piperidin-3-yl]carbamate
CID 94648216
tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
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tert-butyl N-[(3S)-1-(5-iodopyrimidin-2-yl)piperidin-3-yl]carbamate
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tert-butyl N-[(3S)-1-(2-adamantylcarbamoyl)piperidin-3-yl]carbamate
CID 66883397
tert-butyl N-[1-(2-chloroacetyl)piperidin-3-yl]carbamate
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tert-butyl N-[(3R)-1-(2-ethynyl-3-methylbenzoyl)piperidin-3-yl]carbamate
CID 169452069

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[(4-iodophenyl)carbamoyl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[(4-iodophenyl)carbamoyl]piperidin-3-yl]carbamate (CID 165429722) is tert-butyl N-[(3R)-1-[(4-iodophenyl)carbamoyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[(4-iodophenyl)carbamoyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[(4-iodophenyl)carbamoyl]piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCCN(C(=O)Nc2ccc(I)cc2)C1.
What is the InChIKey of tert-butyl N-[(3R)-1-[(4-iodophenyl)carbamoyl]piperidin-3-yl]carbamate?
The InChIKey is IXVZFGLGZQBNHP-CQSZACIVSA-N. The full InChI is InChI=1S/C17H24IN3O3/c1-17(2,3)24-16(23)20-14-5-4-10-21(11-14)15(22)19-13-8-6-12(18)7-9-13/h6-9,14H,4-5,10-11H2,1-3H3,(H,19,22)(H,20,23)/t14-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[(4-iodophenyl)carbamoyl]piperidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[(4-iodophenyl)carbamoyl]piperidin-3-yl]carbamate has a molecular weight of 445.30 g/mol, XLogP of 3.81, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[(4-iodophenyl)carbamoyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 165429722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).