(1R,2S,4R)-N-[(1R)-2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

C16H25N3O2 — CID 124865852

IUPAC(1R,2S,4R)-N-[(1R)-2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCn1cc([C@H](NC(=O)[C@H]2C[C@H]3CC[C@H]2O3)C(C)(C)C)cn1
InChIInChI=1S/C16H25N3O2/c1-16(2,3)14(10-8-17-19(4)9-10)18-15(20)12-7-11-5-6-13(12)21-11/h8-9,11-14H,5-7H2,1-4H3,(H,18,20)/t11-,12+,13-,14+/m1/s1
InChIKeyFTUSVOYJRQAWEF-RQJABVFESA-N
MW291.39 g/mol
LogP2.19
Rot. Bonds3

About (1R,2S,4R)-N-[(1R)-2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

(1R,2S,4R)-N-[(1R)-2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 124865852) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is (1R,2S,4R)-N-[(1R)-2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,4R)-N-[(1R)-2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID124865852
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name(1R,2S,4R)-N-[(1R)-2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCn1cc([C@H](NC(=O)[C@H]2C[C@H]3CC[C@H]2O3)C(C)(C)C)cn1
InChIInChI=1S/C16H25N3O2/c1-16(2,3)14(10-8-17-19(4)9-10)18-15(20)12-7-11-5-6-13(12)21-11/h8-9,11-14H,5-7H2,1-4H3,(H,18,20)/t11-,12+,13-,14+/m1/s1
InChIKeyFTUSVOYJRQAWEF-RQJABVFESA-N
XLogP2.19
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R)-N-[(1R)-2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2S,4R)-N-[(1R)-2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 124865852) is (1R,2S,4R)-N-[(1R)-2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,2S,4R)-N-[(1R)-2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2S,4R)-N-[(1R)-2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is Cn1cc([C@H](NC(=O)[C@H]2C[C@H]3CC[C@H]2O3)C(C)(C)C)cn1.
What is the InChIKey of (1R,2S,4R)-N-[(1R)-2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is FTUSVOYJRQAWEF-RQJABVFESA-N. The full InChI is InChI=1S/C16H25N3O2/c1-16(2,3)14(10-8-17-19(4)9-10)18-15(20)12-7-11-5-6-13(12)21-11/h8-9,11-14H,5-7H2,1-4H3,(H,18,20)/t11-,12+,13-,14+/m1/s1.
What are the key properties of (1R,2S,4R)-N-[(1R)-2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
(1R,2S,4R)-N-[(1R)-2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 291.39 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R)-N-[(1R)-2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 124865852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).