2,2-dimethylpropyl N-[(3R,5S)-5-[[(5S,7R)-3-hydroxy-1-adamantyl]carbamoyl]pyrrolidin-3-yl]carbamate

C21H35N3O4 — CID 95219695

IUPAC2,2-dimethylpropyl N-[(3R,5S)-5-[[(5S,7R)-3-hydroxy-1-adamantyl]carbamoyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)COC(=O)N[C@H]1CN[C@H](C(=O)NC23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)C1
InChIInChI=1S/C21H35N3O4/c1-19(2,3)12-28-18(26)23-15-5-16(22-10-15)17(25)24-20-6-13-4-14(7-20)9-21(27,8-13)11-20/h13-16,22,27H,4-12H2,1-3H3,(H,23,26)(H,24,25)/t13-,14+,15-,16+,20?,21?/m1/s1
InChIKeyRRNWMWZGHCJQLU-YKRFUQPOSA-N
MW393.53 g/mol
LogP1.69
Rot. Bonds4

About 2,2-dimethylpropyl N-[(3R,5S)-5-[[(5S,7R)-3-hydroxy-1-adamantyl]carbamoyl]pyrrolidin-3-yl]carbamate

2,2-dimethylpropyl N-[(3R,5S)-5-[[(5S,7R)-3-hydroxy-1-adamantyl]carbamoyl]pyrrolidin-3-yl]carbamate (PubChem CID 95219695) has the molecular formula C21H35N3O4 and a molecular weight of 393.53 g/mol. Its IUPAC name is 2,2-dimethylpropyl N-[(3R,5S)-5-[[(5S,7R)-3-hydroxy-1-adamantyl]carbamoyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Name2,2-dimethylpropyl N-[(3R,5S)-5-[[(5S,7R)-3-hydroxy-1-adamantyl]carbamoyl]pyrrolidin-3-yl]carbamate
PubChem CID95219695
Molecular FormulaC21H35N3O4
Molecular Weight393.53 g/mol
Exact Mass393.26
IUPAC Name2,2-dimethylpropyl N-[(3R,5S)-5-[[(5S,7R)-3-hydroxy-1-adamantyl]carbamoyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)COC(=O)N[C@H]1CN[C@H](C(=O)NC23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)C1
InChIInChI=1S/C21H35N3O4/c1-19(2,3)12-28-18(26)23-15-5-16(22-10-15)17(25)24-20-6-13-4-14(7-20)9-21(27,8-13)11-20/h13-16,22,27H,4-12H2,1-3H3,(H,23,26)(H,24,25)/t13-,14+,15-,16+,20?,21?/m1/s1
InChIKeyRRNWMWZGHCJQLU-YKRFUQPOSA-N
XLogP1.69
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 51.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl N-[(3R,5S)-5-[[(5S,7R)-3-hydroxy-1-adamantyl]carbamoyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of 2,2-dimethylpropyl N-[(3R,5S)-5-[[(5S,7R)-3-hydroxy-1-adamantyl]carbamoyl]pyrrolidin-3-yl]carbamate (CID 95219695) is 2,2-dimethylpropyl N-[(3R,5S)-5-[[(5S,7R)-3-hydroxy-1-adamantyl]carbamoyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for 2,2-dimethylpropyl N-[(3R,5S)-5-[[(5S,7R)-3-hydroxy-1-adamantyl]carbamoyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for 2,2-dimethylpropyl N-[(3R,5S)-5-[[(5S,7R)-3-hydroxy-1-adamantyl]carbamoyl]pyrrolidin-3-yl]carbamate is CC(C)(C)COC(=O)N[C@H]1CN[C@H](C(=O)NC23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)C1.
What is the InChIKey of 2,2-dimethylpropyl N-[(3R,5S)-5-[[(5S,7R)-3-hydroxy-1-adamantyl]carbamoyl]pyrrolidin-3-yl]carbamate?
The InChIKey is RRNWMWZGHCJQLU-YKRFUQPOSA-N. The full InChI is InChI=1S/C21H35N3O4/c1-19(2,3)12-28-18(26)23-15-5-16(22-10-15)17(25)24-20-6-13-4-14(7-20)9-21(27,8-13)11-20/h13-16,22,27H,4-12H2,1-3H3,(H,23,26)(H,24,25)/t13-,14+,15-,16+,20?,21?/m1/s1.
What are the key properties of 2,2-dimethylpropyl N-[(3R,5S)-5-[[(5S,7R)-3-hydroxy-1-adamantyl]carbamoyl]pyrrolidin-3-yl]carbamate?
2,2-dimethylpropyl N-[(3R,5S)-5-[[(5S,7R)-3-hydroxy-1-adamantyl]carbamoyl]pyrrolidin-3-yl]carbamate has a molecular weight of 393.53 g/mol, XLogP of 1.69, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl N-[(3R,5S)-5-[[(5S,7R)-3-hydroxy-1-adamantyl]carbamoyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 95219695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).