(2S)-1-[2-[[(3R,5S)-3,5-dimethyl-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile

C19H29N3O — CID 10958030

IUPAC(2S)-1-[2-[[(3R,5S)-3,5-dimethyl-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESC[C@]12CC3CC(NCC(=O)N4CCC[C@H]4C#N)(C1)C[C@@](C)(C3)C2
InChIInChI=1S/C19H29N3O/c1-17-6-14-7-18(2,11-17)13-19(8-14,12-17)21-10-16(23)22-5-3-4-15(22)9-20/h14-15,21H,3-8,10-13H2,1-2H3/t14?,15-,17-,18+,19?/m0/s1
InChIKeyPTXDWDWARXVJKP-WZTPKPFXSA-N
MW315.46 g/mol
LogP2.84
Rot. Bonds3

About (2S)-1-[2-[[(3R,5S)-3,5-dimethyl-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile

(2S)-1-[2-[[(3R,5S)-3,5-dimethyl-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 10958030) has the molecular formula C19H29N3O and a molecular weight of 315.46 g/mol. Its IUPAC name is (2S)-1-[2-[[(3R,5S)-3,5-dimethyl-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[2-[[(3R,5S)-3,5-dimethyl-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID10958030
Molecular FormulaC19H29N3O
Molecular Weight315.46 g/mol
Exact Mass315.23
IUPAC Name(2S)-1-[2-[[(3R,5S)-3,5-dimethyl-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESC[C@]12CC3CC(NCC(=O)N4CCC[C@H]4C#N)(C1)C[C@@](C)(C3)C2
InChIInChI=1S/C19H29N3O/c1-17-6-14-7-18(2,11-17)13-19(8-14,12-17)21-10-16(23)22-5-3-4-15(22)9-20/h14-15,21H,3-8,10-13H2,1-2H3/t14?,15-,17-,18+,19?/m0/s1
InChIKeyPTXDWDWARXVJKP-WZTPKPFXSA-N
XLogP2.84
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[(3R,5S)-3,5-dimethyl-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[2-[[(3R,5S)-3,5-dimethyl-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 10958030) is (2S)-1-[2-[[(3R,5S)-3,5-dimethyl-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[2-[[(3R,5S)-3,5-dimethyl-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[2-[[(3R,5S)-3,5-dimethyl-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile is C[C@]12CC3CC(NCC(=O)N4CCC[C@H]4C#N)(C1)C[C@@](C)(C3)C2.
What is the InChIKey of (2S)-1-[2-[[(3R,5S)-3,5-dimethyl-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is PTXDWDWARXVJKP-WZTPKPFXSA-N. The full InChI is InChI=1S/C19H29N3O/c1-17-6-14-7-18(2,11-17)13-19(8-14,12-17)21-10-16(23)22-5-3-4-15(22)9-20/h14-15,21H,3-8,10-13H2,1-2H3/t14?,15-,17-,18+,19?/m0/s1.
What are the key properties of (2S)-1-[2-[[(3R,5S)-3,5-dimethyl-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile?
(2S)-1-[2-[[(3R,5S)-3,5-dimethyl-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 315.46 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[(3R,5S)-3,5-dimethyl-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 10958030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).