2-(1-adamantyl)-N-[[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]acetamide

C18H30N2O2 — CID 133118988

IUPAC2-(1-adamantyl)-N-[[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NC[C@@H]1CNC[C@H]1CO
InChIInChI=1S/C18H30N2O2/c21-11-16-9-19-8-15(16)10-20-17(22)7-18-4-12-1-13(5-18)3-14(2-12)6-18/h12-16,19,21H,1-11H2,(H,20,22)/t12?,13?,14?,15-,16-,18?/m0/s1
InChIKeyJEMKKONPNKNIJW-OJYUVLBFSA-N
MW306.45 g/mol
LogP1.54
Rot. Bonds5

About 2-(1-adamantyl)-N-[[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]acetamide

2-(1-adamantyl)-N-[[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]acetamide (PubChem CID 133118988) has the molecular formula C18H30N2O2 and a molecular weight of 306.45 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]acetamide
PubChem CID133118988
Molecular FormulaC18H30N2O2
Molecular Weight306.45 g/mol
Exact Mass306.23
IUPAC Name2-(1-adamantyl)-N-[[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NC[C@@H]1CNC[C@H]1CO
InChIInChI=1S/C18H30N2O2/c21-11-16-9-19-8-15(16)10-20-17(22)7-18-4-12-1-13(5-18)3-14(2-12)6-18/h12-16,19,21H,1-11H2,(H,20,22)/t12?,13?,14?,15-,16-,18?/m0/s1
InChIKeyJEMKKONPNKNIJW-OJYUVLBFSA-N
XLogP1.54
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]acetamide (CID 133118988) is 2-(1-adamantyl)-N-[[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]acetamide is O=C(CC12CC3CC(CC(C3)C1)C2)NC[C@@H]1CNC[C@H]1CO.
What is the InChIKey of 2-(1-adamantyl)-N-[[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]acetamide?
The InChIKey is JEMKKONPNKNIJW-OJYUVLBFSA-N. The full InChI is InChI=1S/C18H30N2O2/c21-11-16-9-19-8-15(16)10-20-17(22)7-18-4-12-1-13(5-18)3-14(2-12)6-18/h12-16,19,21H,1-11H2,(H,20,22)/t12?,13?,14?,15-,16-,18?/m0/s1.
What are the key properties of 2-(1-adamantyl)-N-[[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]acetamide?
2-(1-adamantyl)-N-[[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]acetamide has a molecular weight of 306.45 g/mol, XLogP of 1.54, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]acetamide is sourced from PubChem (CID 133118988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).