cis-(1S,3R)-2,2-dimethyl-3-(3-methylazepane-1-carbonyl)cyclopropane-1-carboxylic acid

C14H23NO3 — CID 122066663

IUPACcis-(1S,3R)-2,2-dimethyl-3-(3-methylazepane-1-carbonyl)cyclopropane-1-carboxylic acid
SMILESCC1CCCCN(C(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)C1
InChIInChI=1S/C14H23NO3/c1-9-6-4-5-7-15(8-9)12(16)10-11(13(17)18)14(10,2)3/h9-11H,4-8H2,1-3H3,(H,17,18)/t9?,10-,11+/m0/s1
InChIKeySATHEVWQHPNVAJ-QXXIUIOUSA-N
MW253.34 g/mol
LogP1.99
Rot. Bonds2

About cis-(1S,3R)-2,2-dimethyl-3-(3-methylazepane-1-carbonyl)cyclopropane-1-carboxylic acid

cis-(1S,3R)-2,2-dimethyl-3-(3-methylazepane-1-carbonyl)cyclopropane-1-carboxylic acid (PubChem CID 122066663) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is cis-(1S,3R)-2,2-dimethyl-3-(3-methylazepane-1-carbonyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-2,2-dimethyl-3-(3-methylazepane-1-carbonyl)cyclopropane-1-carboxylic acid
PubChem CID122066663
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Namecis-(1S,3R)-2,2-dimethyl-3-(3-methylazepane-1-carbonyl)cyclopropane-1-carboxylic acid
SMILESCC1CCCCN(C(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)C1
InChIInChI=1S/C14H23NO3/c1-9-6-4-5-7-15(8-9)12(16)10-11(13(17)18)14(10,2)3/h9-11H,4-8H2,1-3H3,(H,17,18)/t9?,10-,11+/m0/s1
InChIKeySATHEVWQHPNVAJ-QXXIUIOUSA-N
XLogP1.99
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

cis-(1S,3R)-2,2-dimethyl-3-(4-methylpiperidine-1-carbonyl)cyclopropane-1-carboxylic acid
CID 51674234
trans-(1S,3S)-2,2-dimethyl-3-(4-methylpiperidine-1-carbonyl)cyclopropane-1-carboxylic acid
CID 51674236
cis-(1R,3S)-3-[4-(cyclopropanecarbonyl)-1,4-diazepane-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065845
3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 107214281
2,2-dimethyl-3-(1,4-oxazepane-4-carbonyl)cyclopropane-1-carboxylic acid
CID 64834867
trans-(1R,3R)-2,2-dimethyl-3-[(2S)-2-methylpiperidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 98167469
cis-(1S,3R)-3-(4-carbamoylpiperidine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 51674196
cis-(1R,3S)-3-(4-cyclohexylpiperazine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065833
3-(3-methoxypyrrolidine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 103531286
cis-(1R,3S)-3-[3-(cyclopropylmethylcarbamoyl)piperidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065336
3-[3-(methanesulfonamido)piperidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64834840
3-(4-acetylpiperazine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 25219924

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-2,2-dimethyl-3-(3-methylazepane-1-carbonyl)cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-2,2-dimethyl-3-(3-methylazepane-1-carbonyl)cyclopropane-1-carboxylic acid (CID 122066663) is cis-(1S,3R)-2,2-dimethyl-3-(3-methylazepane-1-carbonyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-2,2-dimethyl-3-(3-methylazepane-1-carbonyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-2,2-dimethyl-3-(3-methylazepane-1-carbonyl)cyclopropane-1-carboxylic acid is CC1CCCCN(C(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)C1.
What is the InChIKey of cis-(1S,3R)-2,2-dimethyl-3-(3-methylazepane-1-carbonyl)cyclopropane-1-carboxylic acid?
The InChIKey is SATHEVWQHPNVAJ-QXXIUIOUSA-N. The full InChI is InChI=1S/C14H23NO3/c1-9-6-4-5-7-15(8-9)12(16)10-11(13(17)18)14(10,2)3/h9-11H,4-8H2,1-3H3,(H,17,18)/t9?,10-,11+/m0/s1.
What are the key properties of cis-(1S,3R)-2,2-dimethyl-3-(3-methylazepane-1-carbonyl)cyclopropane-1-carboxylic acid?
cis-(1S,3R)-2,2-dimethyl-3-(3-methylazepane-1-carbonyl)cyclopropane-1-carboxylic acid has a molecular weight of 253.34 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-2,2-dimethyl-3-(3-methylazepane-1-carbonyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 122066663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).