tert-butyl N-[(1R)-3-[(5-chloro-4-iodo-2-pyridinyl)carbamoyl]cyclohexyl]carbamate

C17H23ClIN3O3 — CID 163864981

IUPACtert-butyl N-[(1R)-3-[(5-chloro-4-iodo-2-pyridinyl)carbamoyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCC(C(=O)Nc2cc(I)c(Cl)cn2)C1
InChIInChI=1S/C17H23ClIN3O3/c1-17(2,3)25-16(24)21-11-6-4-5-10(7-11)15(23)22-14-8-13(19)12(18)9-20-14/h8-11H,4-7H2,1-3H3,(H,21,24)(H,20,22,23)/t10?,11-/m1/s1
InChIKeyPFWGSDKAJBSIAN-RRKGBCIJSA-N
MW479.75 g/mol
LogP4.36
Rot. Bonds3

About tert-butyl N-[(1R)-3-[(5-chloro-4-iodo-2-pyridinyl)carbamoyl]cyclohexyl]carbamate

tert-butyl N-[(1R)-3-[(5-chloro-4-iodo-2-pyridinyl)carbamoyl]cyclohexyl]carbamate (PubChem CID 163864981) has the molecular formula C17H23ClIN3O3 and a molecular weight of 479.75 g/mol. Its IUPAC name is tert-butyl N-[(1R)-3-[(5-chloro-4-iodo-2-pyridinyl)carbamoyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-3-[(5-chloro-4-iodo-2-pyridinyl)carbamoyl]cyclohexyl]carbamate
PubChem CID163864981
Molecular FormulaC17H23ClIN3O3
Molecular Weight479.75 g/mol
Exact Mass479.05
IUPAC Nametert-butyl N-[(1R)-3-[(5-chloro-4-iodo-2-pyridinyl)carbamoyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCC(C(=O)Nc2cc(I)c(Cl)cn2)C1
InChIInChI=1S/C17H23ClIN3O3/c1-17(2,3)25-16(24)21-11-6-4-5-10(7-11)15(23)22-14-8-13(19)12(18)9-20-14/h8-11H,4-7H2,1-3H3,(H,21,24)(H,20,22,23)/t10?,11-/m1/s1
InChIKeyPFWGSDKAJBSIAN-RRKGBCIJSA-N
XLogP4.36
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.75
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[(5-chloro-4-iodo-2-pyridinyl)amino]piperidine-1-carboxylate
CID 66936969
tert-butyl N-[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 22884203
tert-butyl N-[(1R,3S)-3-[(3-chlorophenyl)methylcarbamoyl]cyclohexyl]carbamate
CID 124674989
tert-butyl N-[(1R,3S)-3-carbamoylcyclohexyl]carbamate
CID 71279992
tert-butyl N-(3-carbamoylcyclohexyl)carbamate
CID 67324654
tert-butyl N-[(3R)-1-(2-chloro-5-iodo-4-pyridinyl)piperidin-3-yl]carbamate
CID 172626606
tert-butyl N-[(1R,3S)-3-[[(4-methoxy-2-pyridinyl)amino]carbamoyl]cyclohexyl]carbamate
CID 168893976
6-chloro-4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyridine-3-carboxylic acid
CID 166590618
3-acetamido-N-[5-chloro-4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)-2-pyridinyl]cyclohexane-1-carboxamide
CID 175470627
tert-butyl N-[3-(4-iodopyrazol-1-yl)cyclohexyl]carbamate
CID 118227254
tert-butyl N-[(1R)-3-[[3-[4-[(6-chlorocyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-1-methylpyrazol-5-yl]carbamoyl]cyclohexyl]carbamate
CID 170596359
tert-butyl N-[3-(3-chloro-4-methylanilino)cyclohexyl]carbamate
CID 103719979

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-3-[(5-chloro-4-iodo-2-pyridinyl)carbamoyl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-3-[(5-chloro-4-iodo-2-pyridinyl)carbamoyl]cyclohexyl]carbamate (CID 163864981) is tert-butyl N-[(1R)-3-[(5-chloro-4-iodo-2-pyridinyl)carbamoyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-3-[(5-chloro-4-iodo-2-pyridinyl)carbamoyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-3-[(5-chloro-4-iodo-2-pyridinyl)carbamoyl]cyclohexyl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCCC(C(=O)Nc2cc(I)c(Cl)cn2)C1.
What is the InChIKey of tert-butyl N-[(1R)-3-[(5-chloro-4-iodo-2-pyridinyl)carbamoyl]cyclohexyl]carbamate?
The InChIKey is PFWGSDKAJBSIAN-RRKGBCIJSA-N. The full InChI is InChI=1S/C17H23ClIN3O3/c1-17(2,3)25-16(24)21-11-6-4-5-10(7-11)15(23)22-14-8-13(19)12(18)9-20-14/h8-11H,4-7H2,1-3H3,(H,21,24)(H,20,22,23)/t10?,11-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-3-[(5-chloro-4-iodo-2-pyridinyl)carbamoyl]cyclohexyl]carbamate?
tert-butyl N-[(1R)-3-[(5-chloro-4-iodo-2-pyridinyl)carbamoyl]cyclohexyl]carbamate has a molecular weight of 479.75 g/mol, XLogP of 4.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-3-[(5-chloro-4-iodo-2-pyridinyl)carbamoyl]cyclohexyl]carbamate is sourced from PubChem (CID 163864981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).