tert-butyl (2S)-2-[[(1S)-1-(dimethylcarbamoylamino)-3-methylbutyl]carbamoyl]pyrrolidine-1-carboxylate

C18H34N4O4 — CID 135802796

IUPACtert-butyl (2S)-2-[[(1S)-1-(dimethylcarbamoylamino)-3-methylbutyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)NC(=O)N(C)C
InChIInChI=1S/C18H34N4O4/c1-12(2)11-14(20-16(24)21(6)7)19-15(23)13-9-8-10-22(13)17(25)26-18(3,4)5/h12-14H,8-11H2,1-7H3,(H,19,23)(H,20,24)/t13-,14-/m0/s1
InChIKeyACAUEJRBBCIMMB-KBPBESRZSA-N
MW370.49 g/mol
LogP2.15
Rot. Bonds5

About tert-butyl (2S)-2-[[(1S)-1-(dimethylcarbamoylamino)-3-methylbutyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[(1S)-1-(dimethylcarbamoylamino)-3-methylbutyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 135802796) has the molecular formula C18H34N4O4 and a molecular weight of 370.49 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(1S)-1-(dimethylcarbamoylamino)-3-methylbutyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(1S)-1-(dimethylcarbamoylamino)-3-methylbutyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID135802796
Molecular FormulaC18H34N4O4
Molecular Weight370.49 g/mol
Exact Mass370.26
IUPAC Nametert-butyl (2S)-2-[[(1S)-1-(dimethylcarbamoylamino)-3-methylbutyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)NC(=O)N(C)C
InChIInChI=1S/C18H34N4O4/c1-12(2)11-14(20-16(24)21(6)7)19-15(23)13-9-8-10-22(13)17(25)26-18(3,4)5/h12-14H,8-11H2,1-7H3,(H,19,23)(H,20,24)/t13-,14-/m0/s1
InChIKeyACAUEJRBBCIMMB-KBPBESRZSA-N
XLogP2.15
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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CID 139190272
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CID 57153522
tert-butyl (2S)-2-[[2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 101040287
tert-butyl (2S)-2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
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tert-butyl (2S)-2-(hydroxycarbamoyl)pyrrolidine-1-carboxylate
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tert-butyl 2-[[3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)butyl]carbamoyl]pyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(1S)-1-(dimethylcarbamoylamino)-3-methylbutyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[(1S)-1-(dimethylcarbamoylamino)-3-methylbutyl]carbamoyl]pyrrolidine-1-carboxylate (CID 135802796) is tert-butyl (2S)-2-[[(1S)-1-(dimethylcarbamoylamino)-3-methylbutyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[(1S)-1-(dimethylcarbamoylamino)-3-methylbutyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[(1S)-1-(dimethylcarbamoylamino)-3-methylbutyl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)NC(=O)N(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(1S)-1-(dimethylcarbamoylamino)-3-methylbutyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is ACAUEJRBBCIMMB-KBPBESRZSA-N. The full InChI is InChI=1S/C18H34N4O4/c1-12(2)11-14(20-16(24)21(6)7)19-15(23)13-9-8-10-22(13)17(25)26-18(3,4)5/h12-14H,8-11H2,1-7H3,(H,19,23)(H,20,24)/t13-,14-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(1S)-1-(dimethylcarbamoylamino)-3-methylbutyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[(1S)-1-(dimethylcarbamoylamino)-3-methylbutyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 370.49 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(1S)-1-(dimethylcarbamoylamino)-3-methylbutyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 135802796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).