tert-butyl 2-[[(3S)-1-[(2-iodophenyl)carbamoyl]piperidin-3-yl]amino]acetate

C18H26IN3O3 — CID 171320794

IUPACtert-butyl 2-[[(3S)-1-[(2-iodophenyl)carbamoyl]piperidin-3-yl]amino]acetate
SMILESCC(C)(C)OC(=O)CN[C@H]1CCCN(C(=O)Nc2ccccc2I)C1
InChIInChI=1S/C18H26IN3O3/c1-18(2,3)25-16(23)11-20-13-7-6-10-22(12-13)17(24)21-15-9-5-4-8-14(15)19/h4-5,8-9,13,20H,6-7,10-12H2,1-3H3,(H,21,24)/t13-/m0/s1
InChIKeyIGMBCFLXPPSMOA-ZDUSSCGKSA-N
MW459.33 g/mol
LogP3.22
Rot. Bonds4

About tert-butyl 2-[[(3S)-1-[(2-iodophenyl)carbamoyl]piperidin-3-yl]amino]acetate

tert-butyl 2-[[(3S)-1-[(2-iodophenyl)carbamoyl]piperidin-3-yl]amino]acetate (PubChem CID 171320794) has the molecular formula C18H26IN3O3 and a molecular weight of 459.33 g/mol. Its IUPAC name is tert-butyl 2-[[(3S)-1-[(2-iodophenyl)carbamoyl]piperidin-3-yl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[(3S)-1-[(2-iodophenyl)carbamoyl]piperidin-3-yl]amino]acetate
PubChem CID171320794
Molecular FormulaC18H26IN3O3
Molecular Weight459.33 g/mol
Exact Mass459.10
IUPAC Nametert-butyl 2-[[(3S)-1-[(2-iodophenyl)carbamoyl]piperidin-3-yl]amino]acetate
SMILESCC(C)(C)OC(=O)CN[C@H]1CCCN(C(=O)Nc2ccccc2I)C1
InChIInChI=1S/C18H26IN3O3/c1-18(2,3)25-16(23)11-20-13-7-6-10-22(12-13)17(24)21-15-9-5-4-8-14(15)19/h4-5,8-9,13,20H,6-7,10-12H2,1-3H3,(H,21,24)/t13-/m0/s1
InChIKeyIGMBCFLXPPSMOA-ZDUSSCGKSA-N
XLogP3.22
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.33
LogP ≤ 53.22
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 (2S)-4-[(2-iodophenyl)carbamoyl]-2-methylpiperazine-1-carboxylate
CID 165429761
2-(2-iodoanilino)-1-(3-methylpiperidin-1-yl)ethanone
CID 55434759
tert-butyl (3R)-4-[(2-iodophenyl)carbamoyl]-3-methylpiperazine-1-carboxylate
CID 165429765
tert-butyl (3S)-4-[(2-iodophenyl)carbamoyl]-3-methylpiperazine-1-carboxylate
CID 165429766
tert-butyl N-[(3R)-1-[(4-iodophenyl)carbamoyl]piperidin-3-yl]carbamate
CID 165429722
3-(methylamino)-N-naphthalen-1-ylpiperidine-1-carboxamide
CID 62536380
(3R)-3-(methylamino)-N-(2-methylphenyl)piperidine-1-carboxamide;hydrochloride
CID 172646427
tert-butyl (3S)-3-(2-bromoanilino)piperidine-1-carboxylate
CID 97056734
tert-butyl (3R)-3-(3-phenylpropylamino)piperidine-1-carboxylate
CID 175261637
tert-butyl 2-[(4-phenylcyclohexyl)amino]acetate
CID 13312583
tert-butyl (3R)-3-anilinopiperidine-1-carboxylate
CID 34179257
tert-butyl (3S)-3-[2-(2-bromophenyl)ethylamino]piperidine-1-carboxylate
CID 97056740

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(3S)-1-[(2-iodophenyl)carbamoyl]piperidin-3-yl]amino]acetate?
The IUPAC name of tert-butyl 2-[[(3S)-1-[(2-iodophenyl)carbamoyl]piperidin-3-yl]amino]acetate (CID 171320794) is tert-butyl 2-[[(3S)-1-[(2-iodophenyl)carbamoyl]piperidin-3-yl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[(3S)-1-[(2-iodophenyl)carbamoyl]piperidin-3-yl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[(3S)-1-[(2-iodophenyl)carbamoyl]piperidin-3-yl]amino]acetate is CC(C)(C)OC(=O)CN[C@H]1CCCN(C(=O)Nc2ccccc2I)C1.
What is the InChIKey of tert-butyl 2-[[(3S)-1-[(2-iodophenyl)carbamoyl]piperidin-3-yl]amino]acetate?
The InChIKey is IGMBCFLXPPSMOA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H26IN3O3/c1-18(2,3)25-16(23)11-20-13-7-6-10-22(12-13)17(24)21-15-9-5-4-8-14(15)19/h4-5,8-9,13,20H,6-7,10-12H2,1-3H3,(H,21,24)/t13-/m0/s1.
What are the key properties of tert-butyl 2-[[(3S)-1-[(2-iodophenyl)carbamoyl]piperidin-3-yl]amino]acetate?
tert-butyl 2-[[(3S)-1-[(2-iodophenyl)carbamoyl]piperidin-3-yl]amino]acetate has a molecular weight of 459.33 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(3S)-1-[(2-iodophenyl)carbamoyl]piperidin-3-yl]amino]acetate is sourced from PubChem (CID 171320794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).