(2S)-1-[2-(1-adamantylmethylamino)acetyl]pyrrolidine-2-carbonitrile

C18H27N3O — CID 10902702

IUPAC(2S)-1-[2-(1-adamantylmethylamino)acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)CNCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H27N3O/c19-10-16-2-1-3-21(16)17(22)11-20-12-18-7-13-4-14(8-18)6-15(5-13)9-18/h13-16,20H,1-9,11-12H2/t13?,14?,15?,16-,18?/m0/s1
InChIKeyJANYGCOCRVNFIB-KUNBBXKYSA-N
MW301.43 g/mol
LogP2.31
Rot. Bonds4

About (2S)-1-[2-(1-adamantylmethylamino)acetyl]pyrrolidine-2-carbonitrile

(2S)-1-[2-(1-adamantylmethylamino)acetyl]pyrrolidine-2-carbonitrile (PubChem CID 10902702) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is (2S)-1-[2-(1-adamantylmethylamino)acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[2-(1-adamantylmethylamino)acetyl]pyrrolidine-2-carbonitrile
PubChem CID10902702
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC Name(2S)-1-[2-(1-adamantylmethylamino)acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)CNCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H27N3O/c19-10-16-2-1-3-21(16)17(22)11-20-12-18-7-13-4-14(8-18)6-15(5-13)9-18/h13-16,20H,1-9,11-12H2/t13?,14?,15?,16-,18?/m0/s1
InChIKeyJANYGCOCRVNFIB-KUNBBXKYSA-N
XLogP2.31
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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(2S,4S)-1-[2-(2-adamantylamino)acetyl]-4-fluoropyrrolidine-2-carbonitrile
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(2S,5R)-1-[2-(adamantan-1-ylamino)-acetyl]-pyrrolidine-2,5-dicarbonitrile
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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(1-adamantylmethylamino)acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[2-(1-adamantylmethylamino)acetyl]pyrrolidine-2-carbonitrile (CID 10902702) is (2S)-1-[2-(1-adamantylmethylamino)acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[2-(1-adamantylmethylamino)acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[2-(1-adamantylmethylamino)acetyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)CNCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (2S)-1-[2-(1-adamantylmethylamino)acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is JANYGCOCRVNFIB-KUNBBXKYSA-N. The full InChI is InChI=1S/C18H27N3O/c19-10-16-2-1-3-21(16)17(22)11-20-12-18-7-13-4-14(8-18)6-15(5-13)9-18/h13-16,20H,1-9,11-12H2/t13?,14?,15?,16-,18?/m0/s1.
What are the key properties of (2S)-1-[2-(1-adamantylmethylamino)acetyl]pyrrolidine-2-carbonitrile?
(2S)-1-[2-(1-adamantylmethylamino)acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 301.43 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(1-adamantylmethylamino)acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 10902702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).