cis-(1S,3R)-2,2-dimethyl-3-[2-(phenylcarbamoylamino)ethylcarbamoyl]cyclopropane-1-carboxylic acid

C16H21N3O4 — CID 95858808

IUPACcis-(1S,3R)-2,2-dimethyl-3-[2-(phenylcarbamoylamino)ethylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)NCCNC(=O)Nc2ccccc2)[C@@H]1C(=O)O
InChIInChI=1S/C16H21N3O4/c1-16(2)11(12(16)14(21)22)13(20)17-8-9-18-15(23)19-10-6-4-3-5-7-10/h3-7,11-12H,8-9H2,1-2H3,(H,17,20)(H,21,22)(H2,18,19,23)/t11-,12+/m0/s1
InChIKeyUORPATOUVFRQBT-NWDGAFQWSA-N
MW319.36 g/mol
LogP1.28
Rot. Bonds6

About cis-(1S,3R)-2,2-dimethyl-3-[2-(phenylcarbamoylamino)ethylcarbamoyl]cyclopropane-1-carboxylic acid

cis-(1S,3R)-2,2-dimethyl-3-[2-(phenylcarbamoylamino)ethylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 95858808) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is cis-(1S,3R)-2,2-dimethyl-3-[2-(phenylcarbamoylamino)ethylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-2,2-dimethyl-3-[2-(phenylcarbamoylamino)ethylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID95858808
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Namecis-(1S,3R)-2,2-dimethyl-3-[2-(phenylcarbamoylamino)ethylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)NCCNC(=O)Nc2ccccc2)[C@@H]1C(=O)O
InChIInChI=1S/C16H21N3O4/c1-16(2)11(12(16)14(21)22)13(20)17-8-9-18-15(23)19-10-6-4-3-5-7-10/h3-7,11-12H,8-9H2,1-2H3,(H,17,20)(H,21,22)(H2,18,19,23)/t11-,12+/m0/s1
InChIKeyUORPATOUVFRQBT-NWDGAFQWSA-N
XLogP1.28
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-3-[(4-methylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 64836698
cis-(1R,3S)-3-[(4-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95392204
3-(3-aminopropylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64836170
3-[2-(methanesulfonamido)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64836137
cis-(1R,3S)-3-[[4-[benzyl(methyl)carbamoyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95391628
3-[(3-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 53368437
3-[2-(3-chlorophenyl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64837092
2,2-dimethyl-3-(2-pyridin-3-ylethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 64835010
cis-(1R,3S)-3-[2-(furan-3-yl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 166242258
1-dodecyl-3-phenylurea
CID 3697946
trans-(1R,3R)-3-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95391555
trans-(1S,3S)-3-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95391554

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-2,2-dimethyl-3-[2-(phenylcarbamoylamino)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-2,2-dimethyl-3-[2-(phenylcarbamoylamino)ethylcarbamoyl]cyclopropane-1-carboxylic acid (CID 95858808) is cis-(1S,3R)-2,2-dimethyl-3-[2-(phenylcarbamoylamino)ethylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-2,2-dimethyl-3-[2-(phenylcarbamoylamino)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-2,2-dimethyl-3-[2-(phenylcarbamoylamino)ethylcarbamoyl]cyclopropane-1-carboxylic acid is CC1(C)[C@H](C(=O)NCCNC(=O)Nc2ccccc2)[C@@H]1C(=O)O.
What is the InChIKey of cis-(1S,3R)-2,2-dimethyl-3-[2-(phenylcarbamoylamino)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is UORPATOUVFRQBT-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-16(2)11(12(16)14(21)22)13(20)17-8-9-18-15(23)19-10-6-4-3-5-7-10/h3-7,11-12H,8-9H2,1-2H3,(H,17,20)(H,21,22)(H2,18,19,23)/t11-,12+/m0/s1.
What are the key properties of cis-(1S,3R)-2,2-dimethyl-3-[2-(phenylcarbamoylamino)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
cis-(1S,3R)-2,2-dimethyl-3-[2-(phenylcarbamoylamino)ethylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 319.36 g/mol, XLogP of 1.28, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-2,2-dimethyl-3-[2-(phenylcarbamoylamino)ethylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 95858808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).