tert-butyl 3-(2-hydroxyethyl)-3-[(4-methyl-1H-pyrrole-3-carbonyl)amino]azetidine-1-carboxylate

C16H25N3O4 — CID 126817255

IUPACtert-butyl 3-(2-hydroxyethyl)-3-[(4-methyl-1H-pyrrole-3-carbonyl)amino]azetidine-1-carboxylate
SMILESCc1c[nH]cc1C(=O)NC1(CCO)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H25N3O4/c1-11-7-17-8-12(11)13(21)18-16(5-6-20)9-19(10-16)14(22)23-15(2,3)4/h7-8,17,20H,5-6,9-10H2,1-4H3,(H,18,21)
InChIKeyHTNQQWBAUHYMMA-UHFFFAOYSA-N
MW323.39 g/mol
LogP1.42
Rot. Bonds4

About tert-butyl 3-(2-hydroxyethyl)-3-[(4-methyl-1H-pyrrole-3-carbonyl)amino]azetidine-1-carboxylate

tert-butyl 3-(2-hydroxyethyl)-3-[(4-methyl-1H-pyrrole-3-carbonyl)amino]azetidine-1-carboxylate (PubChem CID 126817255) has the molecular formula C16H25N3O4 and a molecular weight of 323.39 g/mol. Its IUPAC name is tert-butyl 3-(2-hydroxyethyl)-3-[(4-methyl-1H-pyrrole-3-carbonyl)amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-hydroxyethyl)-3-[(4-methyl-1H-pyrrole-3-carbonyl)amino]azetidine-1-carboxylate
PubChem CID126817255
Molecular FormulaC16H25N3O4
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC Nametert-butyl 3-(2-hydroxyethyl)-3-[(4-methyl-1H-pyrrole-3-carbonyl)amino]azetidine-1-carboxylate
SMILESCc1c[nH]cc1C(=O)NC1(CCO)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H25N3O4/c1-11-7-17-8-12(11)13(21)18-16(5-6-20)9-19(10-16)14(22)23-15(2,3)4/h7-8,17,20H,5-6,9-10H2,1-4H3,(H,18,21)
InChIKeyHTNQQWBAUHYMMA-UHFFFAOYSA-N
XLogP1.42
TPSA94.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[(2-cyanoacetyl)amino]-3-(2-hydroxyethyl)azetidine-1-carboxylate
CID 122152999
tert-butyl 3-(hydroxymethyl)-3-(methylamino)azetidine-1-carboxylate
CID 130606000
tert-butyl 3-(2-methylnaphthalen-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate
CID 166608175
2-[3-(2-methylanilino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107142226
tert-butyl 3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]-3-[4-(methylamino)-4-oxobutyl]piperidine-1-carboxylate
CID 130408319
2-[3-(4-methylanilino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107142221
tert-butyl 3-[(2-chloroacetyl)amino]-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 175365858
tert-butyl 3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 130003362
tert-butyl (3S)-3-fluoro-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 156538802
tert-butyl 3-(2-fluoro-6-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate
CID 166608448
tert-butyl 3-fluoro-3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate
CID 129250649
tert-butyl (2R)-2-(hydroxymethyl)-5-azaspiro[2.3]hexane-5-carboxylate
CID 129408071

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-hydroxyethyl)-3-[(4-methyl-1H-pyrrole-3-carbonyl)amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-hydroxyethyl)-3-[(4-methyl-1H-pyrrole-3-carbonyl)amino]azetidine-1-carboxylate (CID 126817255) is tert-butyl 3-(2-hydroxyethyl)-3-[(4-methyl-1H-pyrrole-3-carbonyl)amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-hydroxyethyl)-3-[(4-methyl-1H-pyrrole-3-carbonyl)amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-hydroxyethyl)-3-[(4-methyl-1H-pyrrole-3-carbonyl)amino]azetidine-1-carboxylate is Cc1c[nH]cc1C(=O)NC1(CCO)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(2-hydroxyethyl)-3-[(4-methyl-1H-pyrrole-3-carbonyl)amino]azetidine-1-carboxylate?
The InChIKey is HTNQQWBAUHYMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O4/c1-11-7-17-8-12(11)13(21)18-16(5-6-20)9-19(10-16)14(22)23-15(2,3)4/h7-8,17,20H,5-6,9-10H2,1-4H3,(H,18,21).
What are the key properties of tert-butyl 3-(2-hydroxyethyl)-3-[(4-methyl-1H-pyrrole-3-carbonyl)amino]azetidine-1-carboxylate?
tert-butyl 3-(2-hydroxyethyl)-3-[(4-methyl-1H-pyrrole-3-carbonyl)amino]azetidine-1-carboxylate has a molecular weight of 323.39 g/mol, XLogP of 1.42, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-hydroxyethyl)-3-[(4-methyl-1H-pyrrole-3-carbonyl)amino]azetidine-1-carboxylate is sourced from PubChem (CID 126817255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).