cis-(1R,3S)-2,2-dimethyl-3-[methyl(oxan-4-ylmethyl)carbamoyl]cyclopropane-1-carboxylic acid

C14H23NO4 — CID 114092348

IUPACcis-(1R,3S)-2,2-dimethyl-3-[methyl(oxan-4-ylmethyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCN(CC1CCOCC1)C(=O)[C@H]1[C@@H](C(=O)O)C1(C)C
InChIInChI=1S/C14H23NO4/c1-14(2)10(11(14)13(17)18)12(16)15(3)8-9-4-6-19-7-5-9/h9-11H,4-8H2,1-3H3,(H,17,18)/t10-,11+/m1/s1
InChIKeyHSMPVKXNZXSVOS-MNOVXSKESA-N
MW269.34 g/mol
LogP1.23
Rot. Bonds4

About cis-(1R,3S)-2,2-dimethyl-3-[methyl(oxan-4-ylmethyl)carbamoyl]cyclopropane-1-carboxylic acid

cis-(1R,3S)-2,2-dimethyl-3-[methyl(oxan-4-ylmethyl)carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 114092348) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is cis-(1R,3S)-2,2-dimethyl-3-[methyl(oxan-4-ylmethyl)carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-2,2-dimethyl-3-[methyl(oxan-4-ylmethyl)carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID114092348
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Namecis-(1R,3S)-2,2-dimethyl-3-[methyl(oxan-4-ylmethyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCN(CC1CCOCC1)C(=O)[C@H]1[C@@H](C(=O)O)C1(C)C
InChIInChI=1S/C14H23NO4/c1-14(2)10(11(14)13(17)18)12(16)15(3)8-9-4-6-19-7-5-9/h9-11H,4-8H2,1-3H3,(H,17,18)/t10-,11+/m1/s1
InChIKeyHSMPVKXNZXSVOS-MNOVXSKESA-N
XLogP1.23
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-3-[methyl(oxan-3-ylmethyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 64837348
N-methyl-N-(oxan-4-ylmethyl)cyclohexanecarboxamide
CID 110752395
cis-(1S,3R)-3-[(2-hydroxycyclopentyl)methyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122066588
4-amino-N-methyl-N-(oxan-4-ylmethyl)cyclopent-2-ene-1-carboxamide
CID 79207915
cis-(1S,3R)-3-[2-[cyclopropyl(methyl)amino]ethyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122066515
2-amino-N,6-dimethyl-N-(oxan-4-ylmethyl)cyclohexane-1-carboxamide
CID 63707626
2-(4-aminocyclohexyl)-N-methyl-N-(oxan-4-ylmethyl)acetamide
CID 55226080
3-amino-N,2,2,3-tetramethyl-N-(oxan-4-ylmethyl)butanamide
CID 65267378
2-(1-aminocyclobutyl)-N-methyl-N-(oxan-4-ylmethyl)acetamide
CID 79853707
(3S)-N-methyl-N-(oxan-4-ylmethyl)piperidine-3-carboxamide
CID 81140981
N-methyl-N-(oxan-4-ylmethyl)adamantane-1-carboxamide
CID 110752440
2-amino-N,2-dimethyl-N-(oxan-4-ylmethyl)butanamide
CID 79812019

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-2,2-dimethyl-3-[methyl(oxan-4-ylmethyl)carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-2,2-dimethyl-3-[methyl(oxan-4-ylmethyl)carbamoyl]cyclopropane-1-carboxylic acid (CID 114092348) is cis-(1R,3S)-2,2-dimethyl-3-[methyl(oxan-4-ylmethyl)carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-2,2-dimethyl-3-[methyl(oxan-4-ylmethyl)carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-2,2-dimethyl-3-[methyl(oxan-4-ylmethyl)carbamoyl]cyclopropane-1-carboxylic acid is CN(CC1CCOCC1)C(=O)[C@H]1[C@@H](C(=O)O)C1(C)C.
What is the InChIKey of cis-(1R,3S)-2,2-dimethyl-3-[methyl(oxan-4-ylmethyl)carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is HSMPVKXNZXSVOS-MNOVXSKESA-N. The full InChI is InChI=1S/C14H23NO4/c1-14(2)10(11(14)13(17)18)12(16)15(3)8-9-4-6-19-7-5-9/h9-11H,4-8H2,1-3H3,(H,17,18)/t10-,11+/m1/s1.
What are the key properties of cis-(1R,3S)-2,2-dimethyl-3-[methyl(oxan-4-ylmethyl)carbamoyl]cyclopropane-1-carboxylic acid?
cis-(1R,3S)-2,2-dimethyl-3-[methyl(oxan-4-ylmethyl)carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 269.34 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-2,2-dimethyl-3-[methyl(oxan-4-ylmethyl)carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 114092348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).