tert-butyl N-methyl-N-[(3R)-1-[(5S)-4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl]piperidin-3-yl]carbamate

C18H29N5O3 — CID 124744274

IUPACtert-butyl N-methyl-N-[(3R)-1-[(5S)-4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl]piperidin-3-yl]carbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1CCCN(C(=O)[C@H]2CCc3n[nH]nc3C2)C1
InChIInChI=1S/C18H29N5O3/c1-18(2,3)26-17(25)22(4)13-6-5-9-23(11-13)16(24)12-7-8-14-15(10-12)20-21-19-14/h12-13H,5-11H2,1-4H3,(H,19,20,21)/t12-,13+/m0/s1
InChIKeyZWHSDVFVLQRJRT-QWHCGFSZSA-N
MW363.46 g/mol
LogP1.77
Rot. Bonds2

About tert-butyl N-methyl-N-[(3R)-1-[(5S)-4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl]piperidin-3-yl]carbamate

tert-butyl N-methyl-N-[(3R)-1-[(5S)-4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl]piperidin-3-yl]carbamate (PubChem CID 124744274) has the molecular formula C18H29N5O3 and a molecular weight of 363.46 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[(3R)-1-[(5S)-4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[(3R)-1-[(5S)-4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl]piperidin-3-yl]carbamate
PubChem CID124744274
Molecular FormulaC18H29N5O3
Molecular Weight363.46 g/mol
Exact Mass363.23
IUPAC Nametert-butyl N-methyl-N-[(3R)-1-[(5S)-4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl]piperidin-3-yl]carbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1CCCN(C(=O)[C@H]2CCc3n[nH]nc3C2)C1
InChIInChI=1S/C18H29N5O3/c1-18(2,3)26-17(25)22(4)13-6-5-9-23(11-13)16(24)12-7-8-14-15(10-12)20-21-19-14/h12-13H,5-11H2,1-4H3,(H,19,20,21)/t12-,13+/m0/s1
InChIKeyZWHSDVFVLQRJRT-QWHCGFSZSA-N
XLogP1.77
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[(3R)-1-[(5S)-4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[(3R)-1-[(5S)-4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl]piperidin-3-yl]carbamate (CID 124744274) is tert-butyl N-methyl-N-[(3R)-1-[(5S)-4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[(3R)-1-[(5S)-4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[(3R)-1-[(5S)-4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl]piperidin-3-yl]carbamate is CN(C(=O)OC(C)(C)C)[C@@H]1CCCN(C(=O)[C@H]2CCc3n[nH]nc3C2)C1.
What is the InChIKey of tert-butyl N-methyl-N-[(3R)-1-[(5S)-4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl]piperidin-3-yl]carbamate?
The InChIKey is ZWHSDVFVLQRJRT-QWHCGFSZSA-N. The full InChI is InChI=1S/C18H29N5O3/c1-18(2,3)26-17(25)22(4)13-6-5-9-23(11-13)16(24)12-7-8-14-15(10-12)20-21-19-14/h12-13H,5-11H2,1-4H3,(H,19,20,21)/t12-,13+/m0/s1.
What are the key properties of tert-butyl N-methyl-N-[(3R)-1-[(5S)-4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl]piperidin-3-yl]carbamate?
tert-butyl N-methyl-N-[(3R)-1-[(5S)-4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl]piperidin-3-yl]carbamate has a molecular weight of 363.46 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[(3R)-1-[(5S)-4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 124744274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).