1-[(1S,3R)-3-methoxycyclopentyl]-3-[(3R)-4-methylpent-1-yn-3-yl]urea

C13H22N2O2 — CID 129434643

IUPAC1-[(1S,3R)-3-methoxycyclopentyl]-3-[(3R)-4-methylpent-1-yn-3-yl]urea
SMILESC#C[C@H](NC(=O)N[C@H]1CC[C@@H](OC)C1)C(C)C
InChIInChI=1S/C13H22N2O2/c1-5-12(9(2)3)15-13(16)14-10-6-7-11(8-10)17-4/h1,9-12H,6-8H2,2-4H3,(H2,14,15,16)/t10-,11+,12-/m0/s1
InChIKeyLMPGQDAQCZCJOQ-TUAOUCFPSA-N
MW238.33 g/mol
LogP1.51
Rot. Bonds4

About 1-[(1S,3R)-3-methoxycyclopentyl]-3-[(3R)-4-methylpent-1-yn-3-yl]urea

1-[(1S,3R)-3-methoxycyclopentyl]-3-[(3R)-4-methylpent-1-yn-3-yl]urea (PubChem CID 129434643) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 1-[(1S,3R)-3-methoxycyclopentyl]-3-[(3R)-4-methylpent-1-yn-3-yl]urea.

Molecular Properties

Compound Name1-[(1S,3R)-3-methoxycyclopentyl]-3-[(3R)-4-methylpent-1-yn-3-yl]urea
PubChem CID129434643
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name1-[(1S,3R)-3-methoxycyclopentyl]-3-[(3R)-4-methylpent-1-yn-3-yl]urea
SMILESC#C[C@H](NC(=O)N[C@H]1CC[C@@H](OC)C1)C(C)C
InChIInChI=1S/C13H22N2O2/c1-5-12(9(2)3)15-13(16)14-10-6-7-11(8-10)17-4/h1,9-12H,6-8H2,2-4H3,(H2,14,15,16)/t10-,11+,12-/m0/s1
InChIKeyLMPGQDAQCZCJOQ-TUAOUCFPSA-N
XLogP1.51
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R,3S)-3-methoxycyclopentyl]-3-[(3R)-4-methylpent-1-yn-3-yl]urea
CID 100690924
1-[(1R,3S)-3-methoxycyclopentyl]-3-(4-propan-2-yloxycyclohexyl)urea
CID 99830189
1-methoxy-3-(3-methoxycyclopentyl)urea
CID 131201324
[(1S,3S)-3-methoxycyclopentyl]carbamic acid
CID 135318660
4-amino-2-[(3-methoxycyclopentyl)carbamoylamino]-4-oxobutanoic acid
CID 114118253
4-methoxy-2-[(3-methoxycyclopentyl)carbamoylamino]butanoic acid
CID 114118208
(2R)-2-[(3-methoxycyclopentyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 114118286
N-cyclopropyl-2-(cyclopropylcarbamoylamino)propanamide
CID 116657682
1-butyl-3-(3-methoxycyclopentyl)urea
CID 103082290
N-[(1R,3R)-3-methoxycyclohexyl]-2-methylpropanamide
CID 139373494
2-[(3-methoxycyclopentyl)amino]-N-(3-methylbutan-2-yl)acetamide
CID 114117988
N-(3-methoxycyclopentyl)butanamide
CID 103082475

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3R)-3-methoxycyclopentyl]-3-[(3R)-4-methylpent-1-yn-3-yl]urea?
The IUPAC name of 1-[(1S,3R)-3-methoxycyclopentyl]-3-[(3R)-4-methylpent-1-yn-3-yl]urea (CID 129434643) is 1-[(1S,3R)-3-methoxycyclopentyl]-3-[(3R)-4-methylpent-1-yn-3-yl]urea.
What is the SMILES notation for 1-[(1S,3R)-3-methoxycyclopentyl]-3-[(3R)-4-methylpent-1-yn-3-yl]urea?
The canonical SMILES for 1-[(1S,3R)-3-methoxycyclopentyl]-3-[(3R)-4-methylpent-1-yn-3-yl]urea is C#C[C@H](NC(=O)N[C@H]1CC[C@@H](OC)C1)C(C)C.
What is the InChIKey of 1-[(1S,3R)-3-methoxycyclopentyl]-3-[(3R)-4-methylpent-1-yn-3-yl]urea?
The InChIKey is LMPGQDAQCZCJOQ-TUAOUCFPSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-5-12(9(2)3)15-13(16)14-10-6-7-11(8-10)17-4/h1,9-12H,6-8H2,2-4H3,(H2,14,15,16)/t10-,11+,12-/m0/s1.
What are the key properties of 1-[(1S,3R)-3-methoxycyclopentyl]-3-[(3R)-4-methylpent-1-yn-3-yl]urea?
1-[(1S,3R)-3-methoxycyclopentyl]-3-[(3R)-4-methylpent-1-yn-3-yl]urea has a molecular weight of 238.33 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3R)-3-methoxycyclopentyl]-3-[(3R)-4-methylpent-1-yn-3-yl]urea is sourced from PubChem (CID 129434643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).