tert-butyl 2-[2-[(3R,5R)-3-amino-5-hydroxypiperidin-1-yl]-1-methylbenzimidazol-5-yl]piperidine-1-carboxylate

C23H35N5O3 — CID 168827112

IUPACtert-butyl 2-[2-[(3R,5R)-3-amino-5-hydroxypiperidin-1-yl]-1-methylbenzimidazol-5-yl]piperidine-1-carboxylate
SMILESCn1c(N2C[C@H](N)C[C@@H](O)C2)nc2cc(C3CCCCN3C(=O)OC(C)(C)C)ccc21
InChIInChI=1S/C23H35N5O3/c1-23(2,3)31-22(30)28-10-6-5-7-19(28)15-8-9-20-18(11-15)25-21(26(20)4)27-13-16(24)12-17(29)14-27/h8-9,11,16-17,19,29H,5-7,10,12-14,24H2,1-4H3/t16-,17-,19?/m1/s1
InChIKeyVJESHVOJQYNKCE-QNZPCDNOSA-N
MW429.57 g/mol
LogP2.93
Rot. Bonds2

About tert-butyl 2-[2-[(3R,5R)-3-amino-5-hydroxypiperidin-1-yl]-1-methylbenzimidazol-5-yl]piperidine-1-carboxylate

tert-butyl 2-[2-[(3R,5R)-3-amino-5-hydroxypiperidin-1-yl]-1-methylbenzimidazol-5-yl]piperidine-1-carboxylate (PubChem CID 168827112) has the molecular formula C23H35N5O3 and a molecular weight of 429.57 g/mol. Its IUPAC name is tert-butyl 2-[2-[(3R,5R)-3-amino-5-hydroxypiperidin-1-yl]-1-methylbenzimidazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-[(3R,5R)-3-amino-5-hydroxypiperidin-1-yl]-1-methylbenzimidazol-5-yl]piperidine-1-carboxylate
PubChem CID168827112
Molecular FormulaC23H35N5O3
Molecular Weight429.57 g/mol
Exact Mass429.27
IUPAC Nametert-butyl 2-[2-[(3R,5R)-3-amino-5-hydroxypiperidin-1-yl]-1-methylbenzimidazol-5-yl]piperidine-1-carboxylate
SMILESCn1c(N2C[C@H](N)C[C@@H](O)C2)nc2cc(C3CCCCN3C(=O)OC(C)(C)C)ccc21
InChIInChI=1S/C23H35N5O3/c1-23(2,3)31-22(30)28-10-6-5-7-19(28)15-8-9-20-18(11-15)25-21(26(20)4)27-13-16(24)12-17(29)14-27/h8-9,11,16-17,19,29H,5-7,10,12-14,24H2,1-4H3/t16-,17-,19?/m1/s1
InChIKeyVJESHVOJQYNKCE-QNZPCDNOSA-N
XLogP2.93
TPSA96.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[2-[(3R,5R)-3-amino-5-hydroxypiperidin-1-yl]-1-methylbenzimidazol-5-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[2-[(3R,5R)-3-hydroxy-5-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]-1-methylbenzimidazol-5-yl]piperidine-1-carboxylate
CID 168827275
tert-butyl 2-quinolin-6-ylpiperidine-1-carboxylate
CID 102544437
tert-butyl 2-(4-amino-3-fluorophenyl)piperidine-1-carboxylate
CID 83404783
tert-butyl 2-(3,4-dimethoxyphenyl)piperidine-1-carboxylate
CID 102390009
tert-butyl 2-(3,4-dichlorophenyl)pyrrolidine-1-carboxylate
CID 65142557
tert-butyl 2-(3-chloro-4-cyanophenyl)piperidine-1-carboxylate
CID 170718458
tert-butyl 2-(6-piperidin-1-yl-3-pyridinyl)piperidine-1-carboxylate
CID 102541520
tert-butyl 2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 102106848
tert-butyl (2R,4R)-4-hydroxy-2-[2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 156595432
4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 86309421
tert-butyl 2-(4-carbamoylphenyl)pyrrolidine-1-carboxylate
CID 170590736
tert-butyl 2-(4-bromo-3-methylphenyl)pyrrolidine-1-carboxylate
CID 53419960

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[(3R,5R)-3-amino-5-hydroxypiperidin-1-yl]-1-methylbenzimidazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-[(3R,5R)-3-amino-5-hydroxypiperidin-1-yl]-1-methylbenzimidazol-5-yl]piperidine-1-carboxylate (CID 168827112) is tert-butyl 2-[2-[(3R,5R)-3-amino-5-hydroxypiperidin-1-yl]-1-methylbenzimidazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-[(3R,5R)-3-amino-5-hydroxypiperidin-1-yl]-1-methylbenzimidazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[(3R,5R)-3-amino-5-hydroxypiperidin-1-yl]-1-methylbenzimidazol-5-yl]piperidine-1-carboxylate is Cn1c(N2C[C@H](N)C[C@@H](O)C2)nc2cc(C3CCCCN3C(=O)OC(C)(C)C)ccc21.
What is the InChIKey of tert-butyl 2-[2-[(3R,5R)-3-amino-5-hydroxypiperidin-1-yl]-1-methylbenzimidazol-5-yl]piperidine-1-carboxylate?
The InChIKey is VJESHVOJQYNKCE-QNZPCDNOSA-N. The full InChI is InChI=1S/C23H35N5O3/c1-23(2,3)31-22(30)28-10-6-5-7-19(28)15-8-9-20-18(11-15)25-21(26(20)4)27-13-16(24)12-17(29)14-27/h8-9,11,16-17,19,29H,5-7,10,12-14,24H2,1-4H3/t16-,17-,19?/m1/s1.
What are the key properties of tert-butyl 2-[2-[(3R,5R)-3-amino-5-hydroxypiperidin-1-yl]-1-methylbenzimidazol-5-yl]piperidine-1-carboxylate?
tert-butyl 2-[2-[(3R,5R)-3-amino-5-hydroxypiperidin-1-yl]-1-methylbenzimidazol-5-yl]piperidine-1-carboxylate has a molecular weight of 429.57 g/mol, XLogP of 2.93, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[(3R,5R)-3-amino-5-hydroxypiperidin-1-yl]-1-methylbenzimidazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 168827112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).