1-(1-adamantyl)-3-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]urea

C16H26FN3O — CID 70788671

IUPAC1-(1-adamantyl)-3-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]urea
SMILESO=C(NC[C@@H]1C[C@H](F)CN1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H26FN3O/c17-13-4-14(18-8-13)9-19-15(21)20-16-5-10-1-11(6-16)3-12(2-10)7-16/h10-14,18H,1-9H2,(H2,19,20,21)/t10?,11?,12?,13-,14-,16?/m0/s1
InChIKeyRLTKAZJAMAAWML-FUDOWXGNSA-N
MW295.40 g/mol
LogP1.95
Rot. Bonds3

About 1-(1-adamantyl)-3-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]urea

1-(1-adamantyl)-3-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]urea (PubChem CID 70788671) has the molecular formula C16H26FN3O and a molecular weight of 295.40 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]urea
PubChem CID70788671
Molecular FormulaC16H26FN3O
Molecular Weight295.40 g/mol
Exact Mass295.21
IUPAC Name1-(1-adamantyl)-3-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]urea
SMILESO=C(NC[C@@H]1C[C@H](F)CN1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H26FN3O/c17-13-4-14(18-8-13)9-19-15(21)20-16-5-10-1-11(6-16)3-12(2-10)7-16/h10-14,18H,1-9H2,(H2,19,20,21)/t10?,11?,12?,13-,14-,16?/m0/s1
InChIKeyRLTKAZJAMAAWML-FUDOWXGNSA-N
XLogP1.95
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]urea (CID 70788671) is 1-(1-adamantyl)-3-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]urea is O=C(NC[C@@H]1C[C@H](F)CN1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]urea?
The InChIKey is RLTKAZJAMAAWML-FUDOWXGNSA-N. The full InChI is InChI=1S/C16H26FN3O/c17-13-4-14(18-8-13)9-19-15(21)20-16-5-10-1-11(6-16)3-12(2-10)7-16/h10-14,18H,1-9H2,(H2,19,20,21)/t10?,11?,12?,13-,14-,16?/m0/s1.
What are the key properties of 1-(1-adamantyl)-3-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]urea?
1-(1-adamantyl)-3-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]urea has a molecular weight of 295.40 g/mol, XLogP of 1.95, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]urea is sourced from PubChem (CID 70788671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).