tert-butyl (3S,4S)-4-(2-cyclopropyl-5-methylbenzimidazol-1-yl)-3-hydroxypiperidine-1-carboxylate

C21H29N3O3 — CID 58852266

IUPACtert-butyl (3S,4S)-4-(2-cyclopropyl-5-methylbenzimidazol-1-yl)-3-hydroxypiperidine-1-carboxylate
SMILESCc1ccc2c(c1)nc(C1CC1)n2[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1O
InChIInChI=1S/C21H29N3O3/c1-13-5-8-16-15(11-13)22-19(14-6-7-14)24(16)17-9-10-23(12-18(17)25)20(26)27-21(2,3)4/h5,8,11,14,17-18,25H,6-7,9-10,12H2,1-4H3/t17-,18-/m0/s1
InChIKeyIZHSKDYJJVTIAM-ROUUACIJSA-N
MW371.48 g/mol
LogP3.76
Rot. Bonds2

About tert-butyl (3S,4S)-4-(2-cyclopropyl-5-methylbenzimidazol-1-yl)-3-hydroxypiperidine-1-carboxylate

tert-butyl (3S,4S)-4-(2-cyclopropyl-5-methylbenzimidazol-1-yl)-3-hydroxypiperidine-1-carboxylate (PubChem CID 58852266) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is tert-butyl (3S,4S)-4-(2-cyclopropyl-5-methylbenzimidazol-1-yl)-3-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-4-(2-cyclopropyl-5-methylbenzimidazol-1-yl)-3-hydroxypiperidine-1-carboxylate
PubChem CID58852266
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Nametert-butyl (3S,4S)-4-(2-cyclopropyl-5-methylbenzimidazol-1-yl)-3-hydroxypiperidine-1-carboxylate
SMILESCc1ccc2c(c1)nc(C1CC1)n2[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1O
InChIInChI=1S/C21H29N3O3/c1-13-5-8-16-15(11-13)22-19(14-6-7-14)24(16)17-9-10-23(12-18(17)25)20(26)27-21(2,3)4/h5,8,11,14,17-18,25H,6-7,9-10,12H2,1-4H3/t17-,18-/m0/s1
InChIKeyIZHSKDYJJVTIAM-ROUUACIJSA-N
XLogP3.76
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3R,4R)-4-(3,6-dichlorocarbazol-9-yl)-3-hydroxypiperidine-1-carboxylate
CID 90279960
tert-butyl 4-[3,6-bis(trifluoromethyl)carbazol-9-yl]-3-hydroxypiperidine-1-carboxylate
CID 123386531
tert-butyl (3R)-4-[3,6-bis(trifluoromethyl)carbazol-9-yl]-3-hydroxypiperidine-1-carboxylate
CID 134308726
tert-butyl (3R)-4-(3,6-dichloropyrido[2,3-b]indol-9-yl)-3-hydroxypiperidine-1-carboxylate
CID 118595162
tert-butyl (3R)-4-(3,6-dichlorocarbazol-9-yl)-3-hydroxyazepane-1-carboxylate
CID 129133337
tert-butyl (3S,4S)-4-(3,5-dimethylphenyl)-3-hydroxypiperidine-1-carboxylate
CID 95566713
tert-butyl 3-(5-methyl-2H-indazol-3-yl)pyrrolidine-1-carboxylate
CID 167016878
tert-butyl (3R,4R)-4-(4-bromopyrazol-1-yl)-3-hydroxypiperidine-1-carboxylate
CID 135344348
tert-butyl 4-(5-methyl-2H-indazol-3-yl)piperidine-1-carboxylate
CID 167016405
tert-butyl 3-(2,6-dimethyl-4-pyridinyl)pyrrolidine-1-carboxylate
CID 135135114
tert-butyl (4R)-4-hydroxy-3-methylpiperidine-1-carboxylate
CID 118535016
tert-butyl 3-hydroxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]piperidine-1-carboxylate
CID 142698793

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-4-(2-cyclopropyl-5-methylbenzimidazol-1-yl)-3-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-4-(2-cyclopropyl-5-methylbenzimidazol-1-yl)-3-hydroxypiperidine-1-carboxylate (CID 58852266) is tert-butyl (3S,4S)-4-(2-cyclopropyl-5-methylbenzimidazol-1-yl)-3-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-4-(2-cyclopropyl-5-methylbenzimidazol-1-yl)-3-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-4-(2-cyclopropyl-5-methylbenzimidazol-1-yl)-3-hydroxypiperidine-1-carboxylate is Cc1ccc2c(c1)nc(C1CC1)n2[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1O.
What is the InChIKey of tert-butyl (3S,4S)-4-(2-cyclopropyl-5-methylbenzimidazol-1-yl)-3-hydroxypiperidine-1-carboxylate?
The InChIKey is IZHSKDYJJVTIAM-ROUUACIJSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-13-5-8-16-15(11-13)22-19(14-6-7-14)24(16)17-9-10-23(12-18(17)25)20(26)27-21(2,3)4/h5,8,11,14,17-18,25H,6-7,9-10,12H2,1-4H3/t17-,18-/m0/s1.
What are the key properties of tert-butyl (3S,4S)-4-(2-cyclopropyl-5-methylbenzimidazol-1-yl)-3-hydroxypiperidine-1-carboxylate?
tert-butyl (3S,4S)-4-(2-cyclopropyl-5-methylbenzimidazol-1-yl)-3-hydroxypiperidine-1-carboxylate has a molecular weight of 371.48 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-4-(2-cyclopropyl-5-methylbenzimidazol-1-yl)-3-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 58852266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).