trans-(1R,2R)-2-[1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]pyrazol-4-yl]cyclopropane-1-carboxylic acid

C16H25N3O5 — CID 135345395

IUPACtrans-(1R,2R)-2-[1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]pyrazol-4-yl]cyclopropane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCOCCn1cc([C@@H]2C[C@H]2C(=O)O)cn1
InChIInChI=1S/C16H25N3O5/c1-16(2,3)24-15(22)17-4-6-23-7-5-19-10-11(9-18-19)12-8-13(12)14(20)21/h9-10,12-13H,4-8H2,1-3H3,(H,17,22)(H,20,21)/t12-,13+/m0/s1
InChIKeyMAOJCVXZJOHUMI-QWHCGFSZSA-N
MW339.39 g/mol
LogP1.61
Rot. Bonds8

About trans-(1R,2R)-2-[1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]pyrazol-4-yl]cyclopropane-1-carboxylic acid

trans-(1R,2R)-2-[1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]pyrazol-4-yl]cyclopropane-1-carboxylic acid (PubChem CID 135345395) has the molecular formula C16H25N3O5 and a molecular weight of 339.39 g/mol. Its IUPAC name is trans-(1R,2R)-2-[1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]pyrazol-4-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]pyrazol-4-yl]cyclopropane-1-carboxylic acid
PubChem CID135345395
Molecular FormulaC16H25N3O5
Molecular Weight339.39 g/mol
Exact Mass339.18
IUPAC Nametrans-(1R,2R)-2-[1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]pyrazol-4-yl]cyclopropane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCOCCn1cc([C@@H]2C[C@H]2C(=O)O)cn1
InChIInChI=1S/C16H25N3O5/c1-16(2,3)24-15(22)17-4-6-23-7-5-19-10-11(9-18-19)12-8-13(12)14(20)21/h9-10,12-13H,4-8H2,1-3H3,(H,17,22)(H,20,21)/t12-,13+/m0/s1
InChIKeyMAOJCVXZJOHUMI-QWHCGFSZSA-N
XLogP1.61
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

trans-(1S,2S)-2-[1-(2-propoxyethyl)pyrazol-4-yl]cyclopropane-1-carboxylic acid
CID 159023175
1-ethyl-2-[1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]pyrazol-4-yl]cyclopropane-1-carboxylic acid
CID 135345043
ethyl 1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]pyrazole-4-carboxylate
CID 138693888
2-hydroxypropan-2-yl N-[2-[2-[4-[(1S,2S)-2-[(6,8-dichloro-2,7-naphthyridin-3-yl)carbamoyl]cyclopropyl]pyrazol-1-yl]ethoxy]ethyl]carbamate
CID 135345466
1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazole-4-carboxylic acid
CID 162677574
tert-butyl N-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 154659295
tert-butyl N-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]ethyl]carbamate
CID 115735732
[3-ethyl-1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]pyrazol-4-yl] cyclopropanecarboxylate
CID 174158430
tert-butyl N-[2-[2-[4-(2-methylpyrimidin-5-yl)piperazin-1-yl]ethoxy]ethyl]carbamate
CID 176640297
2-(1-propylpyrazol-4-yl)cyclobutane-1-carboxylic acid
CID 81008575
tert-butyl N-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]ethyl]carbamate
CID 107241305
tert-butyl N-[2-[(1-propylpyrazol-4-yl)methylamino]ethyl]carbamate
CID 103740168

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]pyrazol-4-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]pyrazol-4-yl]cyclopropane-1-carboxylic acid (CID 135345395) is trans-(1R,2R)-2-[1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]pyrazol-4-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]pyrazol-4-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]pyrazol-4-yl]cyclopropane-1-carboxylic acid is CC(C)(C)OC(=O)NCCOCCn1cc([C@@H]2C[C@H]2C(=O)O)cn1.
What is the InChIKey of trans-(1R,2R)-2-[1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]pyrazol-4-yl]cyclopropane-1-carboxylic acid?
The InChIKey is MAOJCVXZJOHUMI-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H25N3O5/c1-16(2,3)24-15(22)17-4-6-23-7-5-19-10-11(9-18-19)12-8-13(12)14(20)21/h9-10,12-13H,4-8H2,1-3H3,(H,17,22)(H,20,21)/t12-,13+/m0/s1.
What are the key properties of trans-(1R,2R)-2-[1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]pyrazol-4-yl]cyclopropane-1-carboxylic acid?
trans-(1R,2R)-2-[1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]pyrazol-4-yl]cyclopropane-1-carboxylic acid has a molecular weight of 339.39 g/mol, XLogP of 1.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]pyrazol-4-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 135345395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).