1-[(1S,2S)-2-methylcyclopropyl]-3-[(2S)-2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]urea

C13H24N2O3 — CID 97091703

IUPAC1-[(1S,2S)-2-methylcyclopropyl]-3-[(2S)-2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]urea
SMILESC[C@H](CNC(=O)N[C@H]1C[C@@H]1C)CC1(C)OCCO1
InChIInChI=1S/C13H24N2O3/c1-9(7-13(3)17-4-5-18-13)8-14-12(16)15-11-6-10(11)2/h9-11H,4-8H2,1-3H3,(H2,14,15,16)/t9-,10-,11-/m0/s1
InChIKeyRZJYEWDHTBNCLL-DCAQKATOSA-N
MW256.35 g/mol
LogP1.48
Rot. Bonds5

About 1-[(1S,2S)-2-methylcyclopropyl]-3-[(2S)-2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]urea

1-[(1S,2S)-2-methylcyclopropyl]-3-[(2S)-2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]urea (PubChem CID 97091703) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 1-[(1S,2S)-2-methylcyclopropyl]-3-[(2S)-2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]urea.

Molecular Properties

Compound Name1-[(1S,2S)-2-methylcyclopropyl]-3-[(2S)-2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]urea
PubChem CID97091703
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name1-[(1S,2S)-2-methylcyclopropyl]-3-[(2S)-2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]urea
SMILESC[C@H](CNC(=O)N[C@H]1C[C@@H]1C)CC1(C)OCCO1
InChIInChI=1S/C13H24N2O3/c1-9(7-13(3)17-4-5-18-13)8-14-12(16)15-11-6-10(11)2/h9-11H,4-8H2,1-3H3,(H2,14,15,16)/t9-,10-,11-/m0/s1
InChIKeyRZJYEWDHTBNCLL-DCAQKATOSA-N
XLogP1.48
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-2-methylcyclopropyl]-3-[(2S)-2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]urea?
The IUPAC name of 1-[(1S,2S)-2-methylcyclopropyl]-3-[(2S)-2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]urea (CID 97091703) is 1-[(1S,2S)-2-methylcyclopropyl]-3-[(2S)-2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]urea.
What is the SMILES notation for 1-[(1S,2S)-2-methylcyclopropyl]-3-[(2S)-2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]urea?
The canonical SMILES for 1-[(1S,2S)-2-methylcyclopropyl]-3-[(2S)-2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]urea is C[C@H](CNC(=O)N[C@H]1C[C@@H]1C)CC1(C)OCCO1.
What is the InChIKey of 1-[(1S,2S)-2-methylcyclopropyl]-3-[(2S)-2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]urea?
The InChIKey is RZJYEWDHTBNCLL-DCAQKATOSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-9(7-13(3)17-4-5-18-13)8-14-12(16)15-11-6-10(11)2/h9-11H,4-8H2,1-3H3,(H2,14,15,16)/t9-,10-,11-/m0/s1.
What are the key properties of 1-[(1S,2S)-2-methylcyclopropyl]-3-[(2S)-2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]urea?
1-[(1S,2S)-2-methylcyclopropyl]-3-[(2S)-2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]urea has a molecular weight of 256.35 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-2-methylcyclopropyl]-3-[(2S)-2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]urea is sourced from PubChem (CID 97091703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).