cis-(1R,3S)-2,2-dimethyl-3-[(2-methyloxolan-2-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid

C13H21NO4 — CID 114092591

IUPACcis-(1R,3S)-2,2-dimethyl-3-[(2-methyloxolan-2-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCC1(CNC(=O)[C@H]2[C@@H](C(=O)O)C2(C)C)CCCO1
InChIInChI=1S/C13H21NO4/c1-12(2)8(9(12)11(16)17)10(15)14-7-13(3)5-4-6-18-13/h8-9H,4-7H2,1-3H3,(H,14,15)(H,16,17)/t8-,9+,13?/m1/s1
InChIKeyBJTVGRCBNMZXGD-LSOTWWMFSA-N
MW255.31 g/mol
LogP1.03
Rot. Bonds4

About cis-(1R,3S)-2,2-dimethyl-3-[(2-methyloxolan-2-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid

cis-(1R,3S)-2,2-dimethyl-3-[(2-methyloxolan-2-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 114092591) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is cis-(1R,3S)-2,2-dimethyl-3-[(2-methyloxolan-2-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-2,2-dimethyl-3-[(2-methyloxolan-2-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID114092591
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Namecis-(1R,3S)-2,2-dimethyl-3-[(2-methyloxolan-2-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCC1(CNC(=O)[C@H]2[C@@H](C(=O)O)C2(C)C)CCCO1
InChIInChI=1S/C13H21NO4/c1-12(2)8(9(12)11(16)17)10(15)14-7-13(3)5-4-6-18-13/h8-9H,4-7H2,1-3H3,(H,14,15)(H,16,17)/t8-,9+,13?/m1/s1
InChIKeyBJTVGRCBNMZXGD-LSOTWWMFSA-N
XLogP1.03
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-3-[(1-methylsulfanylcyclopentyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 114115763
(2S)-N-[(2-methyloxolan-2-yl)methyl]piperidine-2-carboxamide;hydrochloride
CID 119782231
(3R)-N-[(2-methyloxolan-2-yl)methyl]piperidine-3-carboxamide
CID 81134961
(3S)-N-[(2-methyloxolan-2-yl)methyl]piperidine-3-carboxamide
CID 81134846
2-[1-(aminomethyl)cyclobutyl]-N-[(2-methyloxolan-2-yl)methyl]acetamide
CID 81169258
cis-(1R,3S)-3-[(2-methyloxolan-2-yl)methylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 114173028
4-amino-N-[(2-methyloxolan-2-yl)methyl]butanamide;hydrochloride
CID 119322777
(2S)-2-amino-3,3-dimethyl-N-[(2-methyloxolan-2-yl)methyl]butanamide;hydrochloride
CID 119782236
2-(cyclopropylmethylamino)-N-[(2-methyloxolan-2-yl)methyl]acetamide;hydrochloride
CID 119782237
2,2-dimethyl-3-(oxan-2-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 64835049
cis-(1R,3S)-2,2-dimethyl-3-[(1-methylcyclohexyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 114092184
(2R)-4-amino-2-[(2-methyloxolan-2-yl)methylcarbamoylamino]-4-oxobutanoic acid
CID 114005749

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-2,2-dimethyl-3-[(2-methyloxolan-2-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-2,2-dimethyl-3-[(2-methyloxolan-2-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid (CID 114092591) is cis-(1R,3S)-2,2-dimethyl-3-[(2-methyloxolan-2-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-2,2-dimethyl-3-[(2-methyloxolan-2-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-2,2-dimethyl-3-[(2-methyloxolan-2-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid is CC1(CNC(=O)[C@H]2[C@@H](C(=O)O)C2(C)C)CCCO1.
What is the InChIKey of cis-(1R,3S)-2,2-dimethyl-3-[(2-methyloxolan-2-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is BJTVGRCBNMZXGD-LSOTWWMFSA-N. The full InChI is InChI=1S/C13H21NO4/c1-12(2)8(9(12)11(16)17)10(15)14-7-13(3)5-4-6-18-13/h8-9H,4-7H2,1-3H3,(H,14,15)(H,16,17)/t8-,9+,13?/m1/s1.
What are the key properties of cis-(1R,3S)-2,2-dimethyl-3-[(2-methyloxolan-2-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid?
cis-(1R,3S)-2,2-dimethyl-3-[(2-methyloxolan-2-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 255.31 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-2,2-dimethyl-3-[(2-methyloxolan-2-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 114092591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).